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

C32H36ClFN8O2 — CID 153292910

IUPAC6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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)nc(N(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H36ClFN8O2/c1-9-25(43)40-15-19(5)41(16-18(40)4)29-22-14-23(33)27(21-12-10-11-13-24(21)34)36-30(22)42(32(44)38-29)28-20(6)35-31(39(7)8)37-26(28)17(2)3/h9-14,17-19H,1,15-16H2,2-8H3/t18-,19+/m1/s1
InChIKeyZDGZOWSYOHMTSG-MOPGFXCFSA-N
MW619.15 g/mol
LogP5.14
Rot. Bonds6

About 6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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 153292910) has the molecular formula C32H36ClFN8O2 and a molecular weight of 619.15 g/mol. Its IUPAC name is 6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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 CID153292910
Molecular FormulaC32H36ClFN8O2
Molecular Weight619.15 g/mol
Exact Mass618.26
IUPAC Name6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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)nc(N(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C32H36ClFN8O2/c1-9-25(43)40-15-19(5)41(16-18(40)4)29-22-14-23(33)27(21-12-10-11-13-24(21)34)36-30(22)42(32(44)38-29)28-20(6)35-31(39(7)8)37-26(28)17(2)3/h9-14,17-19H,1,15-16H2,2-8H3/t18-,19+/m1/s1
InChIKeyZDGZOWSYOHMTSG-MOPGFXCFSA-N
XLogP5.14
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.15
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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 153292910) is 6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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)nc(N(C)C)nc3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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 ZDGZOWSYOHMTSG-MOPGFXCFSA-N. The full InChI is InChI=1S/C32H36ClFN8O2/c1-9-25(43)40-15-19(5)41(16-18(40)4)29-22-14-23(33)27(21-12-10-11-13-24(21)34)36-30(22)42(32(44)38-29)28-20(6)35-31(39(7)8)37-26(28)17(2)3/h9-14,17-19H,1,15-16H2,2-8H3/t18-,19+/m1/s1.
What are the key properties of 6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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 619.15 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-(dimethylamino)-4-methyl-6-propan-2-ylpyrimidin-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 153292910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).