6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate

C100H104ClN23O13 — CID 158083564

IUPAC6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate
SMILESCC[C@H](N)c1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.Clc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C35H35N9O4.C30H33N5O5.C25H25N5O3.C10H11ClN4O/c1-3-24(41-31-30-33(39-20-38-31)43(21-40-30)28-14-7-8-17-48-28)32-42-26-13-9-12-25(29(26)34(45)44(32)23-10-5-4-6-11-23)36-18-22-15-16-27(37-19-22)35(46)47-2;1-6-21(34-29(38)40-30(2,3)4)26-33-23-14-10-13-22(25(23)27(36)35(26)20-11-8-7-9-12-20)31-17-19-15-16-24(32-18-19)28(37)39-5;1-3-18(26)23-29-20-11-7-10-19(22(20)24(31)30(23)17-8-5-4-6-9-17)27-14-16-12-13-21(28-15-16)25(32)33-2;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h4-6,9-13,15-16,19-21,24,28,36H,3,7-8,14,17-18H2,1-2H3,(H,38,39,41);7-16,18,21,31H,6,17H2,1-5H3,(H,34,38);4-13,15,18,27H,3,14,26H2,1-2H3;5-7H,1-4H2/t24-,28?;21-;18-;/m000./s1
InChIKeyFNFXFGCGMJLNSE-CLCCLJFNSA-N
MW1871.53 g/mol
LogP16.50
Rot. Bonds26

About 6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate

6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate (PubChem CID 158083564) has the molecular formula C100H104ClN23O13 and a molecular weight of 1871.53 g/mol. Its IUPAC name is 6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate
PubChem CID158083564
Molecular FormulaC100H104ClN23O13
Molecular Weight1871.53 g/mol
Exact Mass1869.79
IUPAC Name6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate
SMILESCC[C@H](N)c1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.Clc1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C35H35N9O4.C30H33N5O5.C25H25N5O3.C10H11ClN4O/c1-3-24(41-31-30-33(39-20-38-31)43(21-40-30)28-14-7-8-17-48-28)32-42-26-13-9-12-25(29(26)34(45)44(32)23-10-5-4-6-11-23)36-18-22-15-16-27(37-19-22)35(46)47-2;1-6-21(34-29(38)40-30(2,3)4)26-33-23-14-10-13-22(25(23)27(36)35(26)20-11-8-7-9-12-20)31-17-19-15-16-24(32-18-19)28(37)39-5;1-3-18(26)23-29-20-11-7-10-19(22(20)24(31)30(23)17-8-5-4-6-9-17)27-14-16-12-13-21(28-15-16)25(32)33-2;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h4-6,9-13,15-16,19-21,24,28,36H,3,7-8,14,17-18H2,1-2H3,(H,38,39,41);7-16,18,21,31H,6,17H2,1-5H3,(H,34,38);4-13,15,18,27H,3,14,26H2,1-2H3;5-7H,1-4H2/t24-,28?;21-;18-;/m000./s1
InChIKeyFNFXFGCGMJLNSE-CLCCLJFNSA-N
XLogP16.50
TPSA440.37 Ų
H-Bond Donors6
H-Bond Acceptors35
Rotatable Bonds26
Heavy Atoms137
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001871.53
LogP ≤ 516.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-Ethoxycarbonyloxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
CID 87926413
2-Methoxyethyl 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]benzimidazole-4-carboxylate
CID 87926437
9-Iodophosphanylpurin-6-amine;methyl 5-[[(4-oxo-3-phenyl-2-propylquinazolin-5-yl)amino]methyl]pyridine-2-carboxylate
CID 142506048
methyl 6-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylate
CID 146585703
methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate
CID 146633837
3-[4-(5-chloro-3-pyridinyl)-2-[ethoxy(pyridin-2-yl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;3-[4-(5-chloro-3-pyridinyl)-2-[ethoxy(pyridin-3-yl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one;3-[4-(5-chloro-3-pyridinyl)-2-(2-fluorobenzoyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-4H-1,2,4-oxadiazol-5-one
CID 157130282
4-anilino-6-(ethylcarbamoylamino)-N-(3-methylimidazo[4,5-b]pyridin-6-yl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-(2-methyl-4-pyridinyl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-(5-methyl-3-pyridinyl)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-quinolin-3-ylpyridine-3-carboxamide;methyl 5-[[4-anilino-6-(ethylcarbamoylamino)pyridine-3-carbonyl]amino]pyridine-3-carboxylate
CID 157388687
6-chloro-9-(oxan-2-yl)purine;ethyl 4-[2-[(1S)-1-aminopropyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinazolin-4-yl]benzoate;ethyl 4-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]quinazolin-4-yl]benzoate
CID 157456448
6-chloro-9-(oxan-2-yl)purine;methyl 4-[2-[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate;methyl 4-[2-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate;methyl 4-[2-[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]ethyl]benzoate
CID 157509097
ethyl benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxylate;N-(2-morpholin-4-ylethyl)benzimidazolo[1,2-a][1,6]naphthyridine-6-carboxamide
CID 157551122
6-chloro-9-(oxan-2-yl)purine;methyl 4-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]benzoate;methyl 6-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylate;methyl 6-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylate
CID 157958788
Ethyl 2-amino-2-pyridin-2-ylacetate;ethyl 2-[[2-(2-fluorophenyl)acetyl]amino]-2-pyridin-2-ylacetate;ethyl 3-[(2-fluorophenyl)methyl]imidazo[1,5-a]pyridine-1-carboxylate;6-[3-[(2-fluorophenyl)methyl]imidazo[1,5-a]pyridin-1-yl]-1,3,5-triazine-2,4-diamine
CID 158016377

Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of 6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate (CID 158083564) is 6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for 6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate is CC[C@H](N)c1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)nc3)c2c(=O)n1-c1ccccc1.Clc1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of 6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is FNFXFGCGMJLNSE-CLCCLJFNSA-N. The full InChI is InChI=1S/C35H35N9O4.C30H33N5O5.C25H25N5O3.C10H11ClN4O/c1-3-24(41-31-30-33(39-20-38-31)43(21-40-30)28-14-7-8-17-48-28)32-42-26-13-9-12-25(29(26)34(45)44(32)23-10-5-4-6-11-23)36-18-22-15-16-27(37-19-22)35(46)47-2;1-6-21(34-29(38)40-30(2,3)4)26-33-23-14-10-13-22(25(23)27(36)35(26)20-11-8-7-9-12-20)31-17-19-15-16-24(32-18-19)28(37)39-5;1-3-18(26)23-29-20-11-7-10-19(22(20)24(31)30(23)17-8-5-4-6-9-17)27-14-16-12-13-21(28-15-16)25(32)33-2;11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-16-7/h4-6,9-13,15-16,19-21,24,28,36H,3,7-8,14,17-18H2,1-2H3,(H,38,39,41);7-16,18,21,31H,6,17H2,1-5H3,(H,34,38);4-13,15,18,27H,3,14,26H2,1-2H3;5-7H,1-4H2/t24-,28?;21-;18-;/m000./s1.
What are the key properties of 6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate?
6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 1871.53 g/mol, XLogP of 16.50, 26 rotatable bonds, 6 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-(oxan-2-yl)purine;methyl 5-[[[2-[(1S)-1-aminopropyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate;methyl 5-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 158083564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).