buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide

C22H22N4O2 — CID 144693076

IUPACbuta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(C)nc32)c1.C=CC=C
InChIInChI=1S/C18H16N4O2.C4H6/c1-4-16(23)21-13-6-5-7-14(9-13)22-17(24)8-11(2)15-10-19-12(3)20-18(15)22;1-3-4-2/h4-10H,1H2,2-3H3,(H,21,23);3-4H,1-2H2
InChIKeyINTDPFWJMXODPO-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.88
Rot. Bonds4

About buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide

buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide (PubChem CID 144693076) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Namebuta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide
PubChem CID144693076
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Namebuta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(C)nc32)c1.C=CC=C
InChIInChI=1S/C18H16N4O2.C4H6/c1-4-16(23)21-13-6-5-7-14(9-13)22-17(24)8-11(2)15-10-19-12(3)20-18(15)22;1-3-4-2/h4-10H,1H2,2-3H3,(H,21,23);3-4H,1-2H2
InChIKeyINTDPFWJMXODPO-UHFFFAOYSA-N
XLogP3.88
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[5-methyl-2-[[3-methyl-1-[(3S)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 86303860
N-[3-[5-methyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 90185982
tert-butyl N-[3-(2-chloro-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
CID 90382991
tert-butyl N-[3-(5-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]carbamate
CID 86732012
N-[3-(2-methylquinazolin-7-yl)phenyl]prop-2-enamide
CID 162528250
N-[3-[2-[(4-acetamidocyclohexa-1,3-dien-1-yl)amino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 163969656
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122205448
N-[3-[4-(N-(4-methylpiperazin-1-yl)anilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 175285409
N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
CID 174178904
N-[3-[2-[4-[4-[2-[2-[2-[[2-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-methoxyanilino]-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 174178413
N-[3-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide
CID 155367877
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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide?
The IUPAC name of buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide (CID 144693076) is buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide.
What is the SMILES notation for buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide?
The canonical SMILES for buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(C)nc32)c1.C=CC=C.
What is the InChIKey of buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide?
The InChIKey is INTDPFWJMXODPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2.C4H6/c1-4-16(23)21-13-6-5-7-14(9-13)22-17(24)8-11(2)15-10-19-12(3)20-18(15)22;1-3-4-2/h4-10H,1H2,2-3H3,(H,21,23);3-4H,1-2H2.
What are the key properties of buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide?
buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide has a molecular weight of 374.44 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;N-[3-(2,5-dimethyl-7-oxopyrido[2,3-d]pyrimidin-8-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 144693076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).