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

C43H45ClFN7O3 — CID 146236066

IUPAC1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCNCC4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1
InChIInChI=1S/C43H45ClFN7O3/c1-26(2)38-40(27(3)21-37(47-38)50(24-29-11-15-31(54-5)16-12-29)25-30-13-17-32(55-6)18-14-30)52-42-34(41(49-43(52)53)51-20-19-46-23-28(51)4)22-35(44)39(48-42)33-9-7-8-10-36(33)45/h7-18,21-22,26,28,46H,19-20,23-25H2,1-6H3
InChIKeyIKPYCNNDXYNQAY-UHFFFAOYSA-N
MW762.33 g/mol
LogP8.09
Rot. Bonds11

About 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-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-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146236066) has the molecular formula C43H45ClFN7O3 and a molecular weight of 762.33 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-methylpiperazin-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-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID146236066
Molecular FormulaC43H45ClFN7O3
Molecular Weight762.33 g/mol
Exact Mass761.33
IUPAC Name1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCNCC4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1
InChIInChI=1S/C43H45ClFN7O3/c1-26(2)38-40(27(3)21-37(47-38)50(24-29-11-15-31(54-5)16-12-29)25-30-13-17-32(55-6)18-14-30)52-42-34(41(49-43(52)53)51-20-19-46-23-28(51)4)22-35(44)39(48-42)33-9-7-8-10-36(33)45/h7-18,21-22,26,28,46H,19-20,23-25H2,1-6H3
InChIKeyIKPYCNNDXYNQAY-UHFFFAOYSA-N
XLogP8.09
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.33
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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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-methylpiperazin-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-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one (CID 146236066) is 1-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is COc1ccc(CN(Cc2ccc(OC)cc2)c2cc(C)c(-n3c(=O)nc(N4CCNCC4C)c4cc(Cl)c(-c5ccccc5F)nc43)c(C(C)C)n2)cc1.
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-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is IKPYCNNDXYNQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45ClFN7O3/c1-26(2)38-40(27(3)21-37(47-38)50(24-29-11-15-31(54-5)16-12-29)25-30-13-17-32(55-6)18-14-30)52-42-34(41(49-43(52)53)51-20-19-46-23-28(51)4)22-35(44)39(48-42)33-9-7-8-10-36(33)45/h7-18,21-22,26,28,46H,19-20,23-25H2,1-6H3.
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-methylpiperazin-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-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 762.33 g/mol, XLogP of 8.09, 11 rotatable bonds, 1 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-methylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146236066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).