[(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium

C25H23Cl2N6O4+ — CID 78225319

IUPAC[(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium
SMILESCOc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CC[NH3+])c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1
InChIInChI=1S/C25H22Cl2N6O4/c1-37-25-29-12-15-10-17(24(36)32-21(15)33-25)23(35)31-20-11-14(5-6-18(20)27)22(34)30-19(7-8-28)13-3-2-4-16(26)9-13/h2-6,9-12,19H,7-8,28H2,1H3,(H,30,34)(H,31,35)(H,29,32,33,36)/p+1/t19-/m1/s1
InChIKeyKUFCYNGJQRKYSQ-LJQANCHMSA-O
MW542.40 g/mol
LogP2.99
Rot. Bonds8

About [(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium

[(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium (PubChem CID 78225319) has the molecular formula C25H23Cl2N6O4+ and a molecular weight of 542.40 g/mol. Its IUPAC name is [(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium.

Molecular Properties

Compound Name[(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium
PubChem CID78225319
Molecular FormulaC25H23Cl2N6O4+
Molecular Weight542.40 g/mol
Exact Mass541.12
IUPAC Name[(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium
SMILESCOc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CC[NH3+])c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1
InChIInChI=1S/C25H22Cl2N6O4/c1-37-25-29-12-15-10-17(24(36)32-21(15)33-25)23(35)31-20-11-14(5-6-18(20)27)22(34)30-19(7-8-28)13-3-2-4-16(26)9-13/h2-6,9-12,19H,7-8,28H2,1H3,(H,30,34)(H,31,35)(H,29,32,33,36)/p+1/t19-/m1/s1
InChIKeyKUFCYNGJQRKYSQ-LJQANCHMSA-O
XLogP2.99
TPSA153.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.40
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

PD-180970
CID 5311104
6-(2,6-dichlorophenyl)-8-methyl-2-(phenylamino)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327885
Bisanilinopyrimidine, 9l
CID 70702159
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 39
CID 5327886
2-[(4-chlorophenyl)amino]-6-(2,6-dichlorophenyl)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327891
6-(2,6-dichlorophenyl)-8-methyl-2-[(4-methylphenyl)amino]-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327893
Pyrido(2,3-d)pyrimidin-7(8H)-one, 6-(2,6-dichlorophenyl)-2-((4-fluorophenyl)amino)-8-methyl-
CID 5330524
Methyl 4-Chloro-3-{[(2-Methoxy-7-Oxo-7,8-Dihydropyrido[2,3-D]pyrimidin-6-Yl)carbonyl]amino}benzoate
CID 57524821
Bisanilinopyrimidine, 9b
CID 70702149
Bisanilinopyrimidine, 9c
CID 70702150
2-(3-aminophenylamino)-6-(2,6-dichlorophenyl)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 10454329
Pyrido[2,3-d]pyrimidin-7(8H)-one deriv. 6w
CID 5328734

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium?
The IUPAC name of [(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium (CID 78225319) is [(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium.
What is the SMILES notation for [(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium?
The canonical SMILES for [(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium is COc1ncc2cc(C(=O)Nc3cc(C(=O)N[C@H](CC[NH3+])c4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1.
What is the InChIKey of [(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium?
The InChIKey is KUFCYNGJQRKYSQ-LJQANCHMSA-O. The full InChI is InChI=1S/C25H22Cl2N6O4/c1-37-25-29-12-15-10-17(24(36)32-21(15)33-25)23(35)31-20-11-14(5-6-18(20)27)22(34)30-19(7-8-28)13-3-2-4-16(26)9-13/h2-6,9-12,19H,7-8,28H2,1H3,(H,30,34)(H,31,35)(H,29,32,33,36)/p+1/t19-/m1/s1.
What are the key properties of [(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium?
[(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium has a molecular weight of 542.40 g/mol, XLogP of 2.99, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-3-(3-chlorophenyl)propyl]azanium is sourced from PubChem (CID 78225319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).