(3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide

C43H45N9O3 — CID 167255409

IUPAC(3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide
SMILESCCCN1C(=O)[C@H](CC(C)C)N=C(c2ccccc2)c2ccc(C(=O)Nc3ccc(C)c(N4Cc5cnc(Nc6ccc(C)nc6)nc5N(C)C4=O)c3)cc21
InChIInChI=1S/C43H45N9O3/c1-7-19-51-37-21-30(15-18-34(37)38(29-11-9-8-10-12-29)48-35(41(51)54)20-26(2)3)40(53)46-32-16-13-27(4)36(22-32)52-25-31-23-45-42(49-39(31)50(6)43(52)55)47-33-17-14-28(5)44-24-33/h8-18,21-24,26,35H,7,19-20,25H2,1-6H3,(H,46,53)(H,45,47,49)/t35-/m0/s1
InChIKeyKLRMIOONESRBGK-DHUJRADRSA-N
MW735.89 g/mol
LogP8.07
Rot. Bonds10

About (3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide

(3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide (PubChem CID 167255409) has the molecular formula C43H45N9O3 and a molecular weight of 735.89 g/mol. Its IUPAC name is (3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide
PubChem CID167255409
Molecular FormulaC43H45N9O3
Molecular Weight735.89 g/mol
Exact Mass735.36
IUPAC Name(3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide
SMILESCCCN1C(=O)[C@H](CC(C)C)N=C(c2ccccc2)c2ccc(C(=O)Nc3ccc(C)c(N4Cc5cnc(Nc6ccc(C)nc6)nc5N(C)C4=O)c3)cc21
InChIInChI=1S/C43H45N9O3/c1-7-19-51-37-21-30(15-18-34(37)38(29-11-9-8-10-12-29)48-35(41(51)54)20-26(2)3)40(53)46-32-16-13-27(4)36(22-32)52-25-31-23-45-42(49-39(31)50(6)43(52)55)47-33-17-14-28(5)44-24-33/h8-18,21-24,26,35H,7,19-20,25H2,1-6H3,(H,46,53)(H,45,47,49)/t35-/m0/s1
InChIKeyKLRMIOONESRBGK-DHUJRADRSA-N
XLogP8.07
TPSA136.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.89
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]benzamide
CID 11238384
N-[4-methyl-3-[1-methyl-7-(3-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 143371931
N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11444179
N-[5-(7-anilino-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl)-6-methyl-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 162761592
3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide
CID 70927732
N-[3-[7-[[5-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 59711821
1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea
CID 163563350
3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 70927719
N-[4-methyl-3-[1-methyl-7-(3-morpholin-4-ylsulfonylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 59711830
1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 158528786
N-[3-[7-[3-(dimethylamino)anilino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-[2-(dimethylamino)ethylamino]-5-(trifluoromethyl)benzamide
CID 59711837
N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 122640308

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide?
The IUPAC name of (3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide (CID 167255409) is (3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide.
What is the SMILES notation for (3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide?
The canonical SMILES for (3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide is CCCN1C(=O)[C@H](CC(C)C)N=C(c2ccccc2)c2ccc(C(=O)Nc3ccc(C)c(N4Cc5cnc(Nc6ccc(C)nc6)nc5N(C)C4=O)c3)cc21.
What is the InChIKey of (3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide?
The InChIKey is KLRMIOONESRBGK-DHUJRADRSA-N. The full InChI is InChI=1S/C43H45N9O3/c1-7-19-51-37-21-30(15-18-34(37)38(29-11-9-8-10-12-29)48-35(41(51)54)20-26(2)3)40(53)46-32-16-13-27(4)36(22-32)52-25-31-23-45-42(49-39(31)50(6)43(52)55)47-33-17-14-28(5)44-24-33/h8-18,21-24,26,35H,7,19-20,25H2,1-6H3,(H,46,53)(H,45,47,49)/t35-/m0/s1.
What are the key properties of (3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide?
(3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide has a molecular weight of 735.89 g/mol, XLogP of 8.07, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide is sourced from PubChem (CID 167255409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).