4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C33H30Cl2N6O3 — CID 155113406

IUPAC4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(N[C@@H](C)c3ccc4[nH]ccc4c3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C33H30Cl2N6O3/c1-18-14-25-29(17-40(18)31(43)23-6-10-26(34)27(35)16-23)39-33(38-19(2)21-7-11-28-22(15-21)12-13-37-28)41(32(25)44)24-8-4-20(5-9-24)30(42)36-3/h4-13,15-16,18-19,37H,14,17H2,1-3H3,(H,36,42)(H,38,39)/t18-,19+/m1/s1
InChIKeyHCFWNWYPIOVTPW-MOPGFXCFSA-N
MW629.55 g/mol
LogP6.14
Rot. Bonds6

About 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113406) has the molecular formula C33H30Cl2N6O3 and a molecular weight of 629.55 g/mol. Its IUPAC name is 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155113406
Molecular FormulaC33H30Cl2N6O3
Molecular Weight629.55 g/mol
Exact Mass628.18
IUPAC Name4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(N[C@@H](C)c3ccc4[nH]ccc4c3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C33H30Cl2N6O3/c1-18-14-25-29(17-40(18)31(43)23-6-10-26(34)27(35)16-23)39-33(38-19(2)21-7-11-28-22(15-21)12-13-37-28)41(32(25)44)24-8-4-20(5-9-24)30(42)36-3/h4-13,15-16,18-19,37H,14,17H2,1-3H3,(H,36,42)(H,38,39)/t18-,19+/m1/s1
InChIKeyHCFWNWYPIOVTPW-MOPGFXCFSA-N
XLogP6.14
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.55
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113532
4-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113202
4-[(6R)-7-[3-chloro-4-(difluoromethoxy)benzoyl]-6-methyl-4-oxo-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113198
3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
CID 167416494
4-[(6R)-2-[[(2R)-1-[2-chloro-4-(trifluoromethyl)phenyl]propan-2-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 167416542
4-[(6R)-2-(azepan-1-yl)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113712
4-[(6R)-2-[[(3aR,4R,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]amino]-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 167416493
(6R)-3-(6-chloro-3-pyridinyl)-7-(3,4-dichlorobenzoyl)-6-methyl-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
CID 167416531
4-[2-chloro-7-[4-chloro-3-(difluoromethyl)benzoyl]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155102074
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[(1-ethylcyclobutyl)methylamino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
CID 155113552
[6-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[1-[4-(trifluoromethyl)phenyl]ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-1,2-benzoxazol-3-yl] N-methylcarbamate
CID 155102272
3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
CID 165028791

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113406) is 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(N[C@@H](C)c3ccc4[nH]ccc4c3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.
What is the InChIKey of 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is HCFWNWYPIOVTPW-MOPGFXCFSA-N. The full InChI is InChI=1S/C33H30Cl2N6O3/c1-18-14-25-29(17-40(18)31(43)23-6-10-26(34)27(35)16-23)39-33(38-19(2)21-7-11-28-22(15-21)12-13-37-28)41(32(25)44)24-8-4-20(5-9-24)30(42)36-3/h4-13,15-16,18-19,37H,14,17H2,1-3H3,(H,36,42)(H,38,39)/t18-,19+/m1/s1.
What are the key properties of 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 629.55 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(1H-indol-5-yl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155113406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).