1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

C35H38ClFN6O2 — CID 150507296

IUPAC1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(CN4CCC4)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H38ClFN6O2/c1-6-30(44)41-18-23(5)42(19-22(41)4)33-27-17-28(36)31(26-12-7-8-14-29(26)37)38-34(27)43(35(45)39-33)32-24(20-40-15-10-16-40)11-9-13-25(32)21(2)3/h6-9,11-14,17,21-23H,1,10,15-16,18-20H2,2-5H3/t22-,23+/m1/s1
InChIKeyHZCBBUMRKNJXJF-PKTZIBPZSA-N
MW629.18 g/mol
LogP6.18
Rot. Bonds7

About 1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 150507296) has the molecular formula C35H38ClFN6O2 and a molecular weight of 629.18 g/mol. Its IUPAC name is 1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID150507296
Molecular FormulaC35H38ClFN6O2
Molecular Weight629.18 g/mol
Exact Mass628.27
IUPAC Name1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(CN4CCC4)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C35H38ClFN6O2/c1-6-30(44)41-18-23(5)42(19-22(41)4)33-27-17-28(36)31(26-12-7-8-14-29(26)37)38-34(27)43(35(45)39-33)32-24(20-40-15-10-16-40)11-9-13-25(32)21(2)3/h6-9,11-14,17,21-23H,1,10,15-16,18-20H2,2-5H3/t22-,23+/m1/s1
InChIKeyHZCBBUMRKNJXJF-PKTZIBPZSA-N
XLogP6.18
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.18
LogP ≤ 56.18
H-Bond Donors ≤ 50
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 1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 150507296) is 1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(CN4CCC4)cccc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is HZCBBUMRKNJXJF-PKTZIBPZSA-N. The full InChI is InChI=1S/C35H38ClFN6O2/c1-6-30(44)41-18-23(5)42(19-22(41)4)33-27-17-28(36)31(26-12-7-8-14-29(26)37)38-34(27)43(35(45)39-33)32-24(20-40-15-10-16-40)11-9-13-25(32)21(2)3/h6-9,11-14,17,21-23H,1,10,15-16,18-20H2,2-5H3/t22-,23+/m1/s1.
What are the key properties of 1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 629.18 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-1-ylmethyl)-6-propan-2-ylphenyl]-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 150507296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).