[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate

C32H32ClFN6O4 — CID 146235463

IUPAC[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncc(OC(C)=O)c3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C32H32ClFN6O4/c1-7-26(42)38-12-13-39(18(4)16-38)30-22-14-23(33)28(21-10-8-9-11-24(21)34)36-31(22)40(32(43)37-30)29-19(5)25(44-20(6)41)15-35-27(29)17(2)3/h7-11,14-15,17-18H,1,12-13,16H2,2-6H3/t18-/m0/s1
InChIKeyQNPRGVCLXHZAGC-SFHVURJKSA-N
MW619.10 g/mol
LogP5.22
Rot. Bonds6

About [5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate

[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate (PubChem CID 146235463) has the molecular formula C32H32ClFN6O4 and a molecular weight of 619.10 g/mol. Its IUPAC name is [5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate.

Molecular Properties

Compound Name[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate
PubChem CID146235463
Molecular FormulaC32H32ClFN6O4
Molecular Weight619.10 g/mol
Exact Mass618.22
IUPAC Name[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncc(OC(C)=O)c3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C32H32ClFN6O4/c1-7-26(42)38-12-13-39(18(4)16-38)30-22-14-23(33)28(21-10-8-9-11-24(21)34)36-31(22)40(32(43)37-30)29-19(5)25(44-20(6)41)15-35-27(29)17(2)3/h7-11,14-15,17-18H,1,12-13,16H2,2-6H3/t18-/m0/s1
InChIKeyQNPRGVCLXHZAGC-SFHVURJKSA-N
XLogP5.22
TPSA110.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.10
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate 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 [5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate?
The IUPAC name of [5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate (CID 146235463) is [5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate.
What is the SMILES notation for [5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate?
The canonical SMILES for [5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ncc(OC(C)=O)c3C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of [5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate?
The InChIKey is QNPRGVCLXHZAGC-SFHVURJKSA-N. The full InChI is InChI=1S/C32H32ClFN6O4/c1-7-26(42)38-12-13-39(18(4)16-38)30-22-14-23(33)28(21-10-8-9-11-24(21)34)36-31(22)40(32(43)37-30)29-19(5)25(44-20(6)41)15-35-27(29)17(2)3/h7-11,14-15,17-18H,1,12-13,16H2,2-6H3/t18-/m0/s1.
What are the key properties of [5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate?
[5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate has a molecular weight of 619.10 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-3-pyridinyl] acetate is sourced from PubChem (CID 146235463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).