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

C36H45ClFN9O2 — CID 152695783

IUPAC6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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(C)C)nc(NCCN(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C36H45ClFN9O2/c1-10-28(48)45-18-23(7)46(19-22(45)6)33-25-17-26(37)31(24-13-11-12-14-27(24)38)40-34(25)47(36(49)43-33)32-29(20(2)3)41-35(39-15-16-44(8)9)42-30(32)21(4)5/h10-14,17,20-23H,1,15-16,18-19H2,2-9H3,(H,39,41,42)/t22-,23+/m1/s1
InChIKeyZQNCXXXMMIDBRE-PKTZIBPZSA-N
MW690.27 g/mol
LogP5.86
Rot. Bonds10

About 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 152695783) has the molecular formula C36H45ClFN9O2 and a molecular weight of 690.27 g/mol. Its IUPAC name is 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID152695783
Molecular FormulaC36H45ClFN9O2
Molecular Weight690.27 g/mol
Exact Mass689.34
IUPAC Name6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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(C)C)nc(NCCN(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C36H45ClFN9O2/c1-10-28(48)45-18-23(7)46(19-22(45)6)33-25-17-26(37)31(24-13-11-12-14-27(24)38)40-34(25)47(36(49)43-33)32-29(20(2)3)41-35(39-15-16-44(8)9)42-30(32)21(4)5/h10-14,17,20-23H,1,15-16,18-19H2,2-9H3,(H,39,41,42)/t22-,23+/m1/s1
InChIKeyZQNCXXXMMIDBRE-PKTZIBPZSA-N
XLogP5.86
TPSA112.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.27
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 152695783) is 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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(C)C)nc(NCCN(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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 ZQNCXXXMMIDBRE-PKTZIBPZSA-N. The full InChI is InChI=1S/C36H45ClFN9O2/c1-10-28(48)45-18-23(7)46(19-22(45)6)33-25-17-26(37)31(24-13-11-12-14-27(24)38)40-34(25)47(36(49)43-33)32-29(20(2)3)41-35(39-15-16-44(8)9)42-30(32)21(4)5/h10-14,17,20-23H,1,15-16,18-19H2,2-9H3,(H,39,41,42)/t22-,23+/m1/s1.
What are the key properties of 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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 690.27 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-[2-(dimethylamino)ethylamino]-4,6-di(propan-2-yl)pyrimidin-5-yl]-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 152695783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).