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

C35H35N9O4 — CID 146585703

IUPACmethyl 6-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylate
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)cn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C35H35N9O4/c1-3-25(41-31-30-33(39-20-38-31)43(21-40-30)28-14-7-8-17-48-28)32-42-27-13-9-12-26(29(27)34(45)44(32)24-10-5-4-6-11-24)37-19-23-16-15-22(18-36-23)35(46)47-2/h4-6,9-13,15-16,18,20-21,25,28,37H,3,7-8,14,17,19H2,1-2H3,(H,38,39,41)/t25-,28?/m0/s1
InChIKeyQBBIMDJHARCGQN-ALLRNTDFSA-N
MW645.72 g/mol
LogP5.58
Rot. Bonds10

About 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

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 (PubChem CID 146585703) has the molecular formula C35H35N9O4 and a molecular weight of 645.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 6-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylate
PubChem CID146585703
Molecular FormulaC35H35N9O4
Molecular Weight645.72 g/mol
Exact Mass645.28
IUPAC Namemethyl 6-[[[2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylate
SMILESCC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)cn3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C35H35N9O4/c1-3-25(41-31-30-33(39-20-38-31)43(21-40-30)28-14-7-8-17-48-28)32-42-27-13-9-12-26(29(27)34(45)44(32)24-10-5-4-6-11-24)37-19-23-16-15-22(18-36-23)35(46)47-2/h4-6,9-13,15-16,18,20-21,25,28,37H,3,7-8,14,17,19H2,1-2H3,(H,38,39,41)/t25-,28?/m0/s1
InChIKeyQBBIMDJHARCGQN-ALLRNTDFSA-N
XLogP5.58
TPSA150.97 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.72
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-(N-ethoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630364
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630365
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-methyl-2-[[4-(N-pentoxycarbonylcarbamimidoyl)anilino]methyl]benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630366
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 137630367
Methyl 4-(6,7,8,9-tetrahydropurino[9,8-a]pyridin-4-ylamino)benzoate
CID 16021727
Ethyl 4-[[2-[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)phenyl]acetyl]amino]benzoate
CID 16022221
Methyl 2-(1-{6H,7H,8H,9H,10H-azepino[2,1-H]purin-4-YL}piperidine-4-amido)benzoate
CID 20912459
Benzyl 5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoate
CID 44281854
Tert-butyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 44362567
(3,5,6-trimethylpyrazin-2-yl)methyl 3-[[1-[[4-(N-hexoxycarbonylcarbamimidoyl)phenyl]methyl]-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazole-8-carbonyl]-pyridin-2-ylamino]propanoate
CID 137631076
Ethyl 4-[[4-(4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzoate
CID 137648104
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156020082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](Nc1ncnc2c1ncn2C1CCCCO1)c1nc2cccc(NCc3ccc(C(=O)OC)cn3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is QBBIMDJHARCGQN-ALLRNTDFSA-N. The full InChI is InChI=1S/C35H35N9O4/c1-3-25(41-31-30-33(39-20-38-31)43(21-40-30)28-14-7-8-17-48-28)32-42-27-13-9-12-26(29(27)34(45)44(32)24-10-5-4-6-11-24)37-19-23-16-15-22(18-36-23)35(46)47-2/h4-6,9-13,15-16,18,20-21,25,28,37H,3,7-8,14,17,19H2,1-2H3,(H,38,39,41)/t25-,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 645.72 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146585703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).