2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

C30H30FN7OS — CID 71249831

IUPAC2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(C(C)C)c2=O)c(-c2nccs2)c1
InChIInChI=1S/C30H30FN7OS/c1-18(2)38-27-20(15-24(29(38)39)22-6-4-19(3)14-23(22)28-33-10-13-40-28)17-34-30(36-27)35-21-5-7-26(25(31)16-21)37-11-8-32-9-12-37/h4-7,10,13-18,32H,8-9,11-12H2,1-3H3,(H,34,35,36)
InChIKeyBPBLECGNMASTOK-UHFFFAOYSA-N
MW555.68 g/mol
LogP5.76
Rot. Bonds6

About 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 71249831) has the molecular formula C30H30FN7OS and a molecular weight of 555.68 g/mol. Its IUPAC name is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID71249831
Molecular FormulaC30H30FN7OS
Molecular Weight555.68 g/mol
Exact Mass555.22
IUPAC Name2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILESCc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(C(C)C)c2=O)c(-c2nccs2)c1
InChIInChI=1S/C30H30FN7OS/c1-18(2)38-27-20(15-24(29(38)39)22-6-4-19(3)14-23(22)28-33-10-13-40-28)17-34-30(36-27)35-21-5-7-26(25(31)16-21)37-11-8-32-9-12-37/h4-7,10,13-18,32H,8-9,11-12H2,1-3H3,(H,34,35,36)
InChIKeyBPBLECGNMASTOK-UHFFFAOYSA-N
XLogP5.76
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one 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 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 71249831) is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(C(C)C)c2=O)c(-c2nccs2)c1.
What is the InChIKey of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BPBLECGNMASTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7OS/c1-18(2)38-27-20(15-24(29(38)39)22-6-4-19(3)14-23(22)28-33-10-13-40-28)17-34-30(36-27)35-21-5-7-26(25(31)16-21)37-11-8-32-9-12-37/h4-7,10,13-18,32H,8-9,11-12H2,1-3H3,(H,34,35,36).
What are the key properties of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?
2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 555.68 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71249831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).