1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C35H32ClFN6O2S — CID 155354796

IUPAC1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-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)ccnc3Cc3ccccc3)c3nc(-c4c(F)cccc4SC)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C35H32ClFN6O2S/c1-5-29(44)41-16-17-42(22(3)20-41)33-24-19-25(36)31(30-26(37)12-9-13-28(30)46-4)39-34(24)43(35(45)40-33)32-21(2)14-15-38-27(32)18-23-10-7-6-8-11-23/h5-15,19,22H,1,16-18,20H2,2-4H3/t22-/m0/s1
InChIKeyZWBZTJOBPFRSHZ-QFIPXVFZSA-N
MW655.20 g/mol
LogP6.48
Rot. Bonds7

About 1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 155354796) has the molecular formula C35H32ClFN6O2S and a molecular weight of 655.20 g/mol. Its IUPAC name is 1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID155354796
Molecular FormulaC35H32ClFN6O2S
Molecular Weight655.20 g/mol
Exact Mass654.20
IUPAC Name1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-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)ccnc3Cc3ccccc3)c3nc(-c4c(F)cccc4SC)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C35H32ClFN6O2S/c1-5-29(44)41-16-17-42(22(3)20-41)33-24-19-25(36)31(30-26(37)12-9-13-28(30)46-4)39-34(24)43(35(45)40-33)32-21(2)14-15-38-27(32)18-23-10-7-6-8-11-23/h5-15,19,22H,1,16-18,20H2,2-4H3/t22-/m0/s1
InChIKeyZWBZTJOBPFRSHZ-QFIPXVFZSA-N
XLogP6.48
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.20
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 155354796) is 1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-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)ccnc3Cc3ccccc3)c3nc(-c4c(F)cccc4SC)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is ZWBZTJOBPFRSHZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C35H32ClFN6O2S/c1-5-29(44)41-16-17-42(22(3)20-41)33-24-19-25(36)31(30-26(37)12-9-13-28(30)46-4)39-34(24)43(35(45)40-33)32-21(2)14-15-38-27(32)18-23-10-7-6-8-11-23/h5-15,19,22H,1,16-18,20H2,2-4H3/t22-/m0/s1.
What are the key properties of 1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 655.20 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-4-methyl-3-pyridinyl)-6-chloro-7-(2-fluoro-6-methylsulfanylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 155354796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).