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

C34H38ClFN6O2 — CID 153292409

IUPAC6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-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(C)cc(N(C)C)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C34H38ClFN6O2/c1-9-29(43)40-17-22(6)41(18-21(40)5)32-26-16-27(35)30(24-12-10-11-13-28(24)36)37-33(26)42(34(44)38-32)31-20(4)14-23(39(7)8)15-25(31)19(2)3/h9-16,19,21-22H,1,17-18H2,2-8H3/t21-,22+/m1/s1
InChIKeyXZRAJSVEOOJHOW-YADHBBJMSA-N
MW617.17 g/mol
LogP6.35
Rot. Bonds6

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

6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292409) has the molecular formula C34H38ClFN6O2 and a molecular weight of 617.17 g/mol. Its IUPAC name is 6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-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 Name6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292409
Molecular FormulaC34H38ClFN6O2
Molecular Weight617.17 g/mol
Exact Mass616.27
IUPAC Name6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-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(C)cc(N(C)C)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C34H38ClFN6O2/c1-9-29(43)40-17-22(6)41(18-21(40)5)32-26-16-27(35)30(24-12-10-11-13-28(24)36)37-33(26)42(34(44)38-32)31-20(4)14-23(39(7)8)15-25(31)19(2)3/h9-16,19,21-22H,1,17-18H2,2-8H3/t21-,22+/m1/s1
InChIKeyXZRAJSVEOOJHOW-YADHBBJMSA-N
XLogP6.35
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.17
LogP ≤ 56.35
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 6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-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 6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292409) is 6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-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 6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-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 6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-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(C)cc(N(C)C)cc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-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 XZRAJSVEOOJHOW-YADHBBJMSA-N. The full InChI is InChI=1S/C34H38ClFN6O2/c1-9-29(43)40-17-22(6)41(18-21(40)5)32-26-16-27(35)30(24-12-10-11-13-28(24)36)37-33(26)42(34(44)38-32)31-20(4)14-23(39(7)8)15-25(31)19(2)3/h9-16,19,21-22H,1,17-18H2,2-8H3/t21-,22+/m1/s1.
What are the key properties of 6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-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 617.17 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[4-(dimethylamino)-2-methyl-6-propan-2-ylphenyl]-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 153292409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).