(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

C26H27ClFN7O3 — CID 135379237

IUPAC(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
SMILESCc1cnn(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C26H27ClFN7O3/c1-14(2)35-24(15(3)12-29-35)34-23-18(11-19(27)21(30-23)17-7-5-6-8-20(17)28)22(31-25(34)36)33-10-9-32(26(37)38)13-16(33)4/h5-8,11-12,14,16H,9-10,13H2,1-4H3,(H,37,38)/t16-/m0/s1
InChIKeySIVONJLKZLSJFB-INIZCTEOSA-N
MW540.00 g/mol
LogP4.51
Rot. Bonds4

About (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

(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 (PubChem CID 135379237) has the molecular formula C26H27ClFN7O3 and a molecular weight of 540.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135379237
Molecular FormulaC26H27ClFN7O3
Molecular Weight540.00 g/mol
Exact Mass539.18
IUPAC Name(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
SMILESCc1cnn(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIInChI=1S/C26H27ClFN7O3/c1-14(2)35-24(15(3)12-29-35)34-23-18(11-19(27)21(30-23)17-7-5-6-8-20(17)28)22(31-25(34)36)33-10-9-32(26(37)38)13-16(33)4/h5-8,11-12,14,16H,9-10,13H2,1-4H3,(H,37,38)/t16-/m0/s1
InChIKeySIVONJLKZLSJFB-INIZCTEOSA-N
XLogP4.51
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.00
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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
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
(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
(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-[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
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
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-7-(2-fluorophenyl)-4-[4-[(2R,3S)-3-(hydroxymethyl)oxirane-2-carbonyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 174240734
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
1-(4-tert-butylpyrimidin-5-yl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235968
tert-butyl (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-carboxylate
CID 146254522
6-chloro-4-[(2S)-4-[2-(2,6-dichlorophenoxy)acetyl]-2-methylpiperazin-1-yl]-7-(2-fluorophenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 167313951

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cnn(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21.
What is the InChIKey of (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?
The InChIKey is SIVONJLKZLSJFB-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27ClFN7O3/c1-14(2)35-24(15(3)12-29-35)34-23-18(11-19(27)21(30-23)17-7-5-6-8-20(17)28)22(31-25(34)36)33-10-9-32(26(37)38)13-16(33)4/h5-8,11-12,14,16H,9-10,13H2,1-4H3,(H,37,38)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 540.00 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135379237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).