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

C26H24F2N8O2 — CID 122475808

IUPACN-[4-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-n2ccc(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)ccn1
InChIInChI=1S/C26H24F2N8O2/c1-3-22(38)32-21-14-16(6-8-29-21)36-9-7-20(37)17-15-30-26(33-25(17)36)31-18-4-5-19(24(28)23(18)27)35-12-10-34(2)11-13-35/h3-9,14-15H,1,10-13H2,2H3,(H,29,32,38)(H,30,31,33)
InChIKeyBUNZRZOMROHYCS-UHFFFAOYSA-N
MW518.53 g/mol
LogP3.07
Rot. Bonds6

About 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

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 (PubChem CID 122475808) has the molecular formula C26H24F2N8O2 and a molecular weight of 518.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[4-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]-2-pyridinyl]prop-2-enamide
PubChem CID122475808
Molecular FormulaC26H24F2N8O2
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC NameN-[4-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-n2ccc(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)ccn1
InChIInChI=1S/C26H24F2N8O2/c1-3-22(38)32-21-14-16(6-8-29-21)36-9-7-20(37)17-15-30-26(33-25(17)36)31-18-4-5-19(24(28)23(18)27)35-12-10-34(2)11-13-35/h3-9,14-15H,1,10-13H2,2H3,(H,29,32,38)(H,30,31,33)
InChIKeyBUNZRZOMROHYCS-UHFFFAOYSA-N
XLogP3.07
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[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-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]-5-fluorophenyl]prop-2-enamide
CID 122475352
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-[4-fluoro-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475371
N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475783
N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474884
N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 122475208
N-[3-[6-cyano-2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-7-methyl-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474270
N-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]imidazo[5,1-f][1,2,4]triazin-7-yl]phenyl]prop-2-enamide
CID 122475265
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cc(-n2ccc(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)ccn1.
What is the InChIKey of 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?
The InChIKey is BUNZRZOMROHYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N8O2/c1-3-22(38)32-21-14-16(6-8-29-21)36-9-7-20(37)17-15-30-26(33-25(17)36)31-18-4-5-19(24(28)23(18)27)35-12-10-34(2)11-13-35/h3-9,14-15H,1,10-13H2,2H3,(H,29,32,38)(H,30,31,33).
What are the key properties of 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?
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 has a molecular weight of 518.53 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122475808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).