1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one

C46H47ClFN7O4 — CID 146235164

IUPAC1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C(C)C1
InChIInChI=1S/C46H47ClFN7O4/c1-8-40(56)52-21-22-54(30(5)25-52)44-36-24-37(47)42(35-11-9-10-12-38(35)48)50-45(36)55(46(57)51-44)43-29(4)23-39(49-41(43)28(2)3)53(26-31-13-17-33(58-6)18-14-31)27-32-15-19-34(59-7)20-16-32/h8-20,23-24,28,30H,1,21-22,25-27H2,2-7H3
InChIKeyYQKWGFJTXDSINM-UHFFFAOYSA-N
MW816.38 g/mol
LogP8.51
Rot. Bonds12

About 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one

1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235164) has the molecular formula C46H47ClFN7O4 and a molecular weight of 816.38 g/mol. Its IUPAC name is 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID146235164
Molecular FormulaC46H47ClFN7O4
Molecular Weight816.38 g/mol
Exact Mass815.34
IUPAC Name1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C(C)C1
InChIInChI=1S/C46H47ClFN7O4/c1-8-40(56)52-21-22-54(30(5)25-52)44-36-24-37(47)42(35-11-9-10-12-38(35)48)50-45(36)55(46(57)51-44)43-29(4)23-39(49-41(43)28(2)3)53(26-31-13-17-33(58-6)18-14-31)27-32-15-19-34(59-7)20-16-32/h8-20,23-24,28,30H,1,21-22,25-27H2,2-7H3
InChIKeyYQKWGFJTXDSINM-UHFFFAOYSA-N
XLogP8.51
TPSA105.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.38
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 146235164) is 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C(C)C1.
What is the InChIKey of 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is YQKWGFJTXDSINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47ClFN7O4/c1-8-40(56)52-21-22-54(30(5)25-52)44-36-24-37(47)42(35-11-9-10-12-38(35)48)50-45(36)55(46(57)51-44)43-29(4)23-39(49-41(43)28(2)3)53(26-31-13-17-33(58-6)18-14-31)27-32-15-19-34(59-7)20-16-32/h8-20,23-24,28,30H,1,21-22,25-27H2,2-7H3.
What are the key properties of 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 816.38 g/mol, XLogP of 8.51, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).