(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C28H29ClFN7O3 — CID 146235608

IUPAC(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(F)c(-c3nc(N)ccc3Cl)nc21
InChIInChI=1S/C28H29ClFN7O3/c1-14(2)17-7-5-6-15(3)24(17)37-26-18(12-20(30)23(33-26)22-19(29)8-9-21(31)32-22)25(34-27(37)38)36-11-10-35(28(39)40)13-16(36)4/h5-9,12,14,16H,10-11,13H2,1-4H3,(H2,31,32)(H,39,40)/t16-/m0/s1
InChIKeyTUVHAWPQLDFCGA-INIZCTEOSA-N
MW566.04 g/mol
LogP4.84
Rot. Bonds4

About (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146235608) has the molecular formula C28H29ClFN7O3 and a molecular weight of 566.04 g/mol. Its IUPAC name is (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146235608
Molecular FormulaC28H29ClFN7O3
Molecular Weight566.04 g/mol
Exact Mass565.20
IUPAC Name(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(F)c(-c3nc(N)ccc3Cl)nc21
InChIInChI=1S/C28H29ClFN7O3/c1-14(2)17-7-5-6-15(3)24(17)37-26-18(12-20(30)23(33-26)22-19(29)8-9-21(31)32-22)25(34-27(37)38)36-11-10-35(28(39)40)13-16(36)4/h5-9,12,14,16H,10-11,13H2,1-4H3,(H2,31,32)(H,39,40)/t16-/m0/s1
InChIKeyTUVHAWPQLDFCGA-INIZCTEOSA-N
XLogP4.84
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.04
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146235608) is (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is Cc1cccc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)O)C[C@@H]2C)c2cc(F)c(-c3nc(N)ccc3Cl)nc21.
What is the InChIKey of (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is TUVHAWPQLDFCGA-INIZCTEOSA-N. The full InChI is InChI=1S/C28H29ClFN7O3/c1-14(2)17-7-5-6-15(3)24(17)37-26-18(12-20(30)23(33-26)22-19(29)8-9-21(31)32-22)25(34-27(37)38)36-11-10-35(28(39)40)13-16(36)4/h5-9,12,14,16H,10-11,13H2,1-4H3,(H2,31,32)(H,39,40)/t16-/m0/s1.
What are the key properties of (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 566.04 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[7-(6-amino-3-chloro-2-pyridinyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146235608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).