6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C34H35ClFN7O2 — CID 153292498

IUPAC6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC#CCNc1cccc(F)c1-c1nc2c(cc1Cl)c(N1C[C@@H](C)N(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C34H35ClFN7O2/c1-8-14-37-26-12-10-11-25(36)28(26)30-24(35)16-23-32(42-18-21(6)41(17-22(42)7)27(44)9-2)40-34(45)43(33(23)39-30)31-20(5)13-15-38-29(31)19(3)4/h1,9-13,15-16,19,21-22,37H,2,14,17-18H2,3-7H3/t21-,22+/m1/s1
InChIKeyNCDXLRVVTUGOST-YADHBBJMSA-N
MW628.15 g/mol
LogP5.72
Rot. Bonds7

About 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 153292498) has the molecular formula C34H35ClFN7O2 and a molecular weight of 628.15 g/mol. Its IUPAC name is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID153292498
Molecular FormulaC34H35ClFN7O2
Molecular Weight628.15 g/mol
Exact Mass627.25
IUPAC Name6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC#CCNc1cccc(F)c1-c1nc2c(cc1Cl)c(N1C[C@@H](C)N(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C
InChIInChI=1S/C34H35ClFN7O2/c1-8-14-37-26-12-10-11-25(36)28(26)30-24(35)16-23-32(42-18-21(6)41(17-22(42)7)27(44)9-2)40-34(45)43(33(23)39-30)31-20(5)13-15-38-29(31)19(3)4/h1,9-13,15-16,19,21-22,37H,2,14,17-18H2,3-7H3/t21-,22+/m1/s1
InChIKeyNCDXLRVVTUGOST-YADHBBJMSA-N
XLogP5.72
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.15
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 153292498) is 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C#CCNc1cccc(F)c1-c1nc2c(cc1Cl)c(N1C[C@@H](C)N(C(=O)C=C)C[C@@H]1C)nc(=O)n2-c1c(C)ccnc1C(C)C.
What is the InChIKey of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is NCDXLRVVTUGOST-YADHBBJMSA-N. The full InChI is InChI=1S/C34H35ClFN7O2/c1-8-14-37-26-12-10-11-25(36)28(26)30-24(35)16-23-32(42-18-21(6)41(17-22(42)7)27(44)9-2)40-34(45)43(33(23)39-30)31-20(5)13-15-38-29(31)19(3)4/h1,9-13,15-16,19,21-22,37H,2,14,17-18H2,3-7H3/t21-,22+/m1/s1.
What are the key properties of 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 628.15 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-[2-fluoro-6-(prop-2-ynylamino)phenyl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 153292498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).