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

C28H29Cl2FN6O — CID 158202440

IUPAC6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCc1nc(Cl)nc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)CC[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C28H29Cl2FN6O/c1-14(2)22-24(17(5)32-27(30)34-22)37-26-19(12-20(29)23(33-26)18-8-6-7-9-21(18)31)25(35-28(37)38)36-13-15(3)10-11-16(36)4/h6-9,12,14-16H,10-11,13H2,1-5H3/t15-,16-/m0/s1
InChIKeyNCJRRNYGXAQLLD-HOTGVXAUSA-N
MW555.49 g/mol
LogP6.74
Rot. Bonds4

About 6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 158202440) has the molecular formula C28H29Cl2FN6O and a molecular weight of 555.49 g/mol. Its IUPAC name is 6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID158202440
Molecular FormulaC28H29Cl2FN6O
Molecular Weight555.49 g/mol
Exact Mass554.18
IUPAC Name6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESCc1nc(Cl)nc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)CC[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C28H29Cl2FN6O/c1-14(2)22-24(17(5)32-27(30)34-22)37-26-19(12-20(29)23(33-26)18-8-6-7-9-21(18)31)25(35-28(37)38)36-13-15(3)10-11-16(36)4/h6-9,12,14-16H,10-11,13H2,1-5H3/t15-,16-/m0/s1
InChIKeyNCJRRNYGXAQLLD-HOTGVXAUSA-N
XLogP6.74
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 167103326
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-ethyl-6-propan-2-ylpyrimidin-5-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292501
N-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]-N-methylacetamide
CID 153292765
4-[6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 135379141
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-[4-methyl-2-propan-2-yl-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 148925481
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-[2-(furan-3-yl)-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
CID 153292832
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[3,5-di(propan-2-yl)pyridazin-4-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292806
6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(2-methylsulfinyl-6-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292993
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(6-oxo-4-propan-2-yl-1H-pyrimidin-5-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146235174
6-chloro-1-[2-[2-(dimethylamino)ethoxy]-4,6-di(propan-2-yl)pyrimidin-5-yl]-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one
CID 153292733
6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluorophenyl)-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 167103373
2-[4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carbonyl]oxirane-2-carboxylic acid
CID 175788582

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one (CID 158202440) is 6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is Cc1nc(Cl)nc(C(C)C)c1-n1c(=O)nc(N2C[C@@H](C)CC[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of 6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is NCJRRNYGXAQLLD-HOTGVXAUSA-N. The full InChI is InChI=1S/C28H29Cl2FN6O/c1-14(2)22-24(17(5)32-27(30)34-22)37-26-19(12-20(29)23(33-26)18-8-6-7-9-21(18)31)25(35-28(37)38)36-13-15(3)10-11-16(36)4/h6-9,12,14-16H,10-11,13H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of 6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 555.49 g/mol, XLogP of 6.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-chloro-4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 158202440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).