6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C30H30ClFN6O3 — CID 146235755

IUPAC6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-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(=O)[nH]c3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C30H30ClFN6O3/c1-6-24(40)36-11-12-37(18(5)15-36)28-20-14-21(31)26(19-9-7-8-10-22(19)32)34-29(20)38(30(41)35-28)27-17(4)13-23(39)33-25(27)16(2)3/h6-10,13-14,16,18H,1,11-12,15H2,2-5H3,(H,33,39)/t18-/m0/s1
InChIKeyDRVASHRHBCMLFV-SFHVURJKSA-N
MW577.06 g/mol
LogP4.58
Rot. Bonds5

About 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235755) has the molecular formula C30H30ClFN6O3 and a molecular weight of 577.06 g/mol. Its IUPAC name is 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146235755
Molecular FormulaC30H30ClFN6O3
Molecular Weight577.06 g/mol
Exact Mass576.21
IUPAC Name6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-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(=O)[nH]c3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C30H30ClFN6O3/c1-6-24(40)36-11-12-37(18(5)15-36)28-20-14-21(31)26(19-9-7-8-10-22(19)32)34-29(20)38(30(41)35-28)27-17(4)13-23(39)33-25(27)16(2)3/h6-10,13-14,16,18H,1,11-12,15H2,2-5H3,(H,33,39)/t18-/m0/s1
InChIKeyDRVASHRHBCMLFV-SFHVURJKSA-N
XLogP4.58
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.06
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146235755) is 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-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(=O)[nH]c3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is DRVASHRHBCMLFV-SFHVURJKSA-N. The full InChI is InChI=1S/C30H30ClFN6O3/c1-6-24(40)36-11-12-37(18(5)15-36)28-20-14-21(31)26(19-9-7-8-10-22(19)32)34-29(20)38(30(41)35-28)27-17(4)13-23(39)33-25(27)16(2)3/h6-10,13-14,16,18H,1,11-12,15H2,2-5H3,(H,33,39)/t18-/m0/s1.
What are the key properties of 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 577.06 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluorophenyl)-1-(4-methyl-6-oxo-2-propan-2-yl-1H-pyridin-3-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).