6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate

C95H107N23O12 — CID 158452552

IUPAC6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate
SMILESCC#CC(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)NC1CCC(N2C(=O)Cc3c(N)ncnc32)CC1.CC(C)(C)OC(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCC(N)CC1
InChIInChI=1S/C28H32N6O4.C27H26N6O3.C23H24N6O2.C17H25N5O3/c1-28(2,3)38-26(35)32-18-9-11-20(12-10-18)34-25-23(24(29)30-17-31-25)33(27(34)36)19-13-15-22(16-14-19)37-21-7-5-4-6-8-21;1-2-6-23(34)31-18-9-11-20(12-10-18)33-26-24(25(28)29-17-30-26)32(27(33)35)19-13-15-22(16-14-19)36-21-7-4-3-5-8-21;24-15-6-8-17(9-7-15)29-22-20(21(25)26-14-27-22)28(23(29)30)16-10-12-19(13-11-16)31-18-4-2-1-3-5-18;1-17(2,3)25-16(24)21-10-4-6-11(7-5-10)22-13(23)8-12-14(18)19-9-20-15(12)22/h4-8,13-18,20H,9-12H2,1-3H3,(H,32,35)(H2,29,30,31);3-5,7-8,13-18,20H,9-12H2,1H3,(H,31,34)(H2,28,29,30);1-5,10-15,17H,6-9,24H2,(H2,25,26,27);9-11H,4-8H2,1-3H3,(H,21,24)(H2,18,19,20)
InChIKeyHEEGERODRPYPGR-UHFFFAOYSA-N
MW1763.05 g/mol
LogP13.73
Rot. Bonds16

About 6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate

6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate (PubChem CID 158452552) has the molecular formula C95H107N23O12 and a molecular weight of 1763.05 g/mol. Its IUPAC name is 6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Name6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate
PubChem CID158452552
Molecular FormulaC95H107N23O12
Molecular Weight1763.05 g/mol
Exact Mass1761.85
IUPAC Name6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate
SMILESCC#CC(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)NC1CCC(N2C(=O)Cc3c(N)ncnc32)CC1.CC(C)(C)OC(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCC(N)CC1
InChIInChI=1S/C28H32N6O4.C27H26N6O3.C23H24N6O2.C17H25N5O3/c1-28(2,3)38-26(35)32-18-9-11-20(12-10-18)34-25-23(24(29)30-17-31-25)33(27(34)36)19-13-15-22(16-14-19)37-21-7-5-4-6-8-21;1-2-6-23(34)31-18-9-11-20(12-10-18)33-26-24(25(28)29-17-30-26)32(27(33)35)19-13-15-22(16-14-19)36-21-7-4-3-5-8-21;24-15-6-8-17(9-7-15)29-22-20(21(25)26-14-27-22)28(23(29)30)16-10-12-19(13-11-16)31-18-4-2-1-3-5-18;1-17(2,3)25-16(24)21-10-4-6-11(7-5-10)22-13(23)8-12-14(18)19-9-20-15(12)22/h4-8,13-18,20H,9-12H2,1-3H3,(H,32,35)(H2,29,30,31);3-5,7-8,13-18,20H,9-12H2,1H3,(H,31,34)(H2,28,29,30);1-5,10-15,17H,6-9,24H2,(H2,25,26,27);9-11H,4-8H2,1-3H3,(H,21,24)(H2,18,19,20)
InChIKeyHEEGERODRPYPGR-UHFFFAOYSA-N
XLogP13.73
TPSA467.77 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds16
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001763.05
LogP ≤ 513.73
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide
CID 140641571
N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide
CID 122511678
tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903994
tert-butyl (3R,4R)-4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]-3-fluoropiperidine-1-carboxylate
CID 175992030
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-4-(cyclopropylamino)-4-methylpent-2-enenitrile
CID 122511816
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
CID 89455384
tert-butyl (3R)-3-[6-amino-7-(4-benzamidophenyl)-8-oxopurin-9-yl]pyrrolidine-1-carboxylate
CID 138677140
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one
CID 89455393
4-amino-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]azetidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122511868
ethyl 10-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]decanoate
CID 176904075

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate?
The IUPAC name of 6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate (CID 158452552) is 6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate.
What is the SMILES notation for 6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate?
The canonical SMILES for 6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate is CC#CC(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.CC(C)(C)OC(=O)NC1CCC(N2C(=O)Cc3c(N)ncnc32)CC1.CC(C)(C)OC(=O)NC1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2C1CCC(N)CC1.
What is the InChIKey of 6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate?
The InChIKey is HEEGERODRPYPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4.C27H26N6O3.C23H24N6O2.C17H25N5O3/c1-28(2,3)38-26(35)32-18-9-11-20(12-10-18)34-25-23(24(29)30-17-31-25)33(27(34)36)19-13-15-22(16-14-19)37-21-7-5-4-6-8-21;1-2-6-23(34)31-18-9-11-20(12-10-18)33-26-24(25(28)29-17-30-26)32(27(33)35)19-13-15-22(16-14-19)36-21-7-4-3-5-8-21;24-15-6-8-17(9-7-15)29-22-20(21(25)26-14-27-22)28(23(29)30)16-10-12-19(13-11-16)31-18-4-2-1-3-5-18;1-17(2,3)25-16(24)21-10-4-6-11(7-5-10)22-13(23)8-12-14(18)19-9-20-15(12)22/h4-8,13-18,20H,9-12H2,1-3H3,(H,32,35)(H2,29,30,31);3-5,7-8,13-18,20H,9-12H2,1H3,(H,31,34)(H2,28,29,30);1-5,10-15,17H,6-9,24H2,(H2,25,26,27);9-11H,4-8H2,1-3H3,(H,21,24)(H2,18,19,20).
What are the key properties of 6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate?
6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate has a molecular weight of 1763.05 g/mol, XLogP of 13.73, 16 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(4-aminocyclohexyl)-7-(4-phenoxyphenyl)purin-8-one;N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]but-2-ynamide;tert-butyl N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]carbamate;tert-butyl N-[4-(4-amino-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]carbamate is sourced from PubChem (CID 158452552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).