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

C27H27ClFN7O3 — CID 135379141

IUPAC4-[6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCCc1ncnc(CC)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C27H27ClFN7O3/c1-4-20-23(21(5-2)31-14-30-20)36-25-17(12-18(28)22(32-25)16-8-6-7-9-19(16)29)24(33-26(36)37)35-11-10-34(27(38)39)13-15(35)3/h6-9,12,14-15H,4-5,10-11,13H2,1-3H3,(H,38,39)
InChIKeyLXGIXNMMBHPRQE-UHFFFAOYSA-N
MW552.01 g/mol
LogP4.34
Rot. Bonds5

About 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

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 (PubChem CID 135379141) has the molecular formula C27H27ClFN7O3 and a molecular weight of 552.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID135379141
Molecular FormulaC27H27ClFN7O3
Molecular Weight552.01 g/mol
Exact Mass551.18
IUPAC Name4-[6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCCc1ncnc(CC)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C27H27ClFN7O3/c1-4-20-23(21(5-2)31-14-30-20)36-25-17(12-18(28)22(32-25)16-8-6-7-9-19(16)29)24(33-26(36)37)35-11-10-34(27(38)39)13-15(35)3/h6-9,12,14-15H,4-5,10-11,13H2,1-3H3,(H,38,39)
InChIKeyLXGIXNMMBHPRQE-UHFFFAOYSA-N
XLogP4.34
TPSA117.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.01
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

(3S)-4-[6-chloro-1-(2-cyano-6-propan-2-ylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235488
6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235804
(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 135379237
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
4-[6,7-dichloro-1-(2-ethyl-4-methyl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 135378726
(3S)-4-[6-chloro-7-(3-fluoro-2-methylphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175271131
4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235615
(3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175555497
2-tert-butyl-4-[6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175011404
6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(2-methylpropyl)-3-pyridinyl]pyrido[2,3-d]pyrimidin-2-one
CID 146235000
6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-cyclopropyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-1-(2-ethyl-4-methyl-3-pyridinyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 158401817
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ncnc(CC)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of 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?
The InChIKey is LXGIXNMMBHPRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN7O3/c1-4-20-23(21(5-2)31-14-30-20)36-25-17(12-18(28)22(32-25)16-8-6-7-9-19(16)29)24(33-26(36)37)35-11-10-34(27(38)39)13-15(35)3/h6-9,12,14-15H,4-5,10-11,13H2,1-3H3,(H,38,39).
What are the key properties of 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?
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 has a molecular weight of 552.01 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135379141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).