N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C27H26FN7O2 — CID 122475371

IUPACN-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(-n2ccc(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C27H26FN7O2/c1-3-25(37)30-19-6-9-22(28)23(16-19)35-11-10-24(36)21-17-29-27(32-26(21)35)31-18-4-7-20(8-5-18)34-14-12-33(2)13-15-34/h3-11,16-17H,1,12-15H2,2H3,(H,30,37)(H,29,31,32)
InChIKeyDKYZVHMTMMNLKZ-UHFFFAOYSA-N
MW499.55 g/mol
LogP3.54
Rot. Bonds6

About N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 122475371) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
PubChem CID122475371
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC NameN-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(F)c(-n2ccc(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIInChI=1S/C27H26FN7O2/c1-3-25(37)30-19-6-9-22(28)23(16-19)35-11-10-24(36)21-17-29-27(32-26(21)35)31-18-4-7-20(8-5-18)34-14-12-33(2)13-15-34/h3-11,16-17H,1,12-15H2,2H3,(H,30,37)(H,29,31,32)
InChIKeyDKYZVHMTMMNLKZ-UHFFFAOYSA-N
XLogP3.54
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide
CID 122475566
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[4-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]-2-pyridinyl]prop-2-enamide
CID 122475808
N-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475318
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2,3-difluoroanilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475550
N-[3-[2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]amino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474541
N-[3-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474629
N-[3-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474759
8-cyclohexyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-5-one
CID 91144575
N-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide
CID 122475434
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide
CID 122475699
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 122475371) is N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(-n2ccc(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1.
What is the InChIKey of N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The InChIKey is DKYZVHMTMMNLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-3-25(37)30-19-6-9-22(28)23(16-19)35-11-10-24(36)21-17-29-27(32-26(21)35)31-18-4-7-20(8-5-18)34-14-12-33(2)13-15-34/h3-11,16-17H,1,12-15H2,2H3,(H,30,37)(H,29,31,32).
What are the key properties of N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 499.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).