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

C28H28FN7O2 — CID 122475318

IUPACN-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2ccc(=O)c3cnc(Nc4ccc(NC5CCN(C)CC5)cc4F)nc32)c1
InChIInChI=1S/C28H28FN7O2/c1-3-26(38)32-19-5-4-6-21(15-19)36-14-11-25(37)22-17-30-28(34-27(22)36)33-24-8-7-20(16-23(24)29)31-18-9-12-35(2)13-10-18/h3-8,11,14-18,31H,1,9-10,12-13H2,2H3,(H,32,38)(H,30,33,34)
InChIKeyDYUDLXOLZDTHBY-UHFFFAOYSA-N
MW513.58 g/mol
LogP4.29
Rot. Bonds7

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

N-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 122475318) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
PubChem CID122475318
Molecular FormulaC28H28FN7O2
Molecular Weight513.58 g/mol
Exact Mass513.23
IUPAC NameN-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2ccc(=O)c3cnc(Nc4ccc(NC5CCN(C)CC5)cc4F)nc32)c1
InChIInChI=1S/C28H28FN7O2/c1-3-26(38)32-19-5-4-6-21(15-19)36-14-11-25(37)22-17-30-28(34-27(22)36)33-24-8-7-20(16-23(24)29)31-18-9-12-35(2)13-10-18/h3-8,11,14-18,31H,1,9-10,12-13H2,2H3,(H,32,38)(H,30,33,34)
InChIKeyDYUDLXOLZDTHBY-UHFFFAOYSA-N
XLogP4.29
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[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-[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-[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-[[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-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]oxy]phenyl]prop-2-enamide
CID 71695662
N-[3-[2-[2-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475531
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
2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-8-[3-(prop-2-enoylamino)phenyl]pyrido[2,3-d]pyrimidine-7-carboxamide
CID 122474441
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
N-[3-[[2-[3-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]thieno[3,2-d]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 130337656

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of 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) is N-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2ccc(=O)c3cnc(Nc4ccc(NC5CCN(C)CC5)cc4F)nc32)c1.
What is the InChIKey of N-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
The InChIKey is DYUDLXOLZDTHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-3-26(38)32-19-5-4-6-21(15-19)36-14-11-25(37)22-17-30-28(34-27(22)36)33-24-8-7-20(16-23(24)29)31-18-9-12-35(2)13-10-18/h3-8,11,14-18,31H,1,9-10,12-13H2,2H3,(H,32,38)(H,30,33,34).
What are the key properties of N-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?
N-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 513.58 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-fluoro-4-[(1-methylpiperidin-4-yl)amino]anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).