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

C28H29ClFN5O — CID 146235321

IUPAC6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCc1cccc(C(C)C)c1-n1c(=O)nc(N2CCNCC2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C28H29ClFN5O/c1-16(2)19-10-7-8-17(3)25(19)35-27-21(26(33-28(35)36)34-13-12-31-15-18(34)4)14-22(29)24(32-27)20-9-5-6-11-23(20)30/h5-11,14,16,18,31H,12-13,15H2,1-4H3
InChIKeyUGXHLHNKQAILLH-UHFFFAOYSA-N
MW506.03 g/mol
LogP5.47
Rot. Bonds4

About 6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235321) has the molecular formula C28H29ClFN5O and a molecular weight of 506.03 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID146235321
Molecular FormulaC28H29ClFN5O
Molecular Weight506.03 g/mol
Exact Mass505.20
IUPAC Name6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCc1cccc(C(C)C)c1-n1c(=O)nc(N2CCNCC2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C28H29ClFN5O/c1-16(2)19-10-7-8-17(3)25(19)35-27-21(26(33-28(35)36)34-13-12-31-15-18(34)4)14-22(29)24(32-27)20-9-5-6-11-23(20)30/h5-11,14,16,18,31H,12-13,15H2,1-4H3
InChIKeyUGXHLHNKQAILLH-UHFFFAOYSA-N
XLogP5.47
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.03
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146235321) is 6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCNCC2C)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is UGXHLHNKQAILLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O/c1-16(2)19-10-7-8-17(3)25(19)35-27-21(26(33-28(35)36)34-13-12-31-15-18(34)4)14-22(29)24(32-27)20-9-5-6-11-23(20)30/h5-11,14,16,18,31H,12-13,15H2,1-4H3.
What are the key properties of 6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 506.03 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluorophenyl)-4-(2-methylpiperazin-1-yl)-1-(2-methyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).