(3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

C30H30ClFN6O5 — CID 146235427

IUPAC(3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC(=O)Oc1cnc(C(C)C)c(-n2c(=O)nc(N3CCN(C(=O)O)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c1C
InChIInChI=1S/C30H30ClFN6O5/c1-15(2)24-26(17(4)23(13-33-24)43-18(5)39)38-28-20(12-21(31)25(34-28)19-8-6-7-9-22(19)32)27(35-29(38)40)37-11-10-36(30(41)42)14-16(37)3/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,41,42)/t16-/m0/s1
InChIKeyNIDADFNSABQVHT-INIZCTEOSA-N
MW609.06 g/mol
LogP5.18
Rot. Bonds5

About (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146235427) has the molecular formula C30H30ClFN6O5 and a molecular weight of 609.06 g/mol. Its IUPAC name is (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146235427
Molecular FormulaC30H30ClFN6O5
Molecular Weight609.06 g/mol
Exact Mass608.20
IUPAC Name(3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC(=O)Oc1cnc(C(C)C)c(-n2c(=O)nc(N3CCN(C(=O)O)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c1C
InChIInChI=1S/C30H30ClFN6O5/c1-15(2)24-26(17(4)23(13-33-24)43-18(5)39)38-28-20(12-21(31)25(34-28)19-8-6-7-9-22(19)32)27(35-29(38)40)37-11-10-36(30(41)42)14-16(37)3/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,41,42)/t16-/m0/s1
InChIKeyNIDADFNSABQVHT-INIZCTEOSA-N
XLogP5.18
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.06
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146235427) is (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is CC(=O)Oc1cnc(C(C)C)c(-n2c(=O)nc(N3CCN(C(=O)O)C[C@@H]3C)c3cc(Cl)c(-c4ccccc4F)nc32)c1C.
What is the InChIKey of (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is NIDADFNSABQVHT-INIZCTEOSA-N. The full InChI is InChI=1S/C30H30ClFN6O5/c1-15(2)24-26(17(4)23(13-33-24)43-18(5)39)38-28-20(12-21(31)25(34-28)19-8-6-7-9-22(19)32)27(35-29(38)40)37-11-10-36(30(41)42)14-16(37)3/h6-9,12-13,15-16H,10-11,14H2,1-5H3,(H,41,42)/t16-/m0/s1.
What are the key properties of (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 609.06 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[1-(5-acetyloxy-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146235427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).