1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one

C24H28F2N8O — CID 122474652

IUPAC1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)C1
InChIInChI=1S/C24H28F2N8O/c1-3-20(35)33-8-4-5-16(14-33)34-15-28-18-13-27-24(30-23(18)34)29-17-6-7-19(22(26)21(17)25)32-11-9-31(2)10-12-32/h3,6-7,13,15-16H,1,4-5,8-12,14H2,2H3,(H,27,29,30)
InChIKeyGHPKEVSSLZMPSS-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.95
Rot. Bonds5

About 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122474652) has the molecular formula C24H28F2N8O and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID122474652
Molecular FormulaC24H28F2N8O
Molecular Weight482.54 g/mol
Exact Mass482.24
IUPAC Name1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)C1
InChIInChI=1S/C24H28F2N8O/c1-3-20(35)33-8-4-5-16(14-33)34-15-28-18-13-27-24(30-23(18)34)29-17-6-7-19(22(26)21(17)25)32-11-9-31(2)10-12-32/h3,6-7,13,15-16H,1,4-5,8-12,14H2,2H3,(H,27,29,30)
InChIKeyGHPKEVSSLZMPSS-UHFFFAOYSA-N
XLogP2.95
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]ethanone
CID 122631391
2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-8-(1-prop-2-enoylpiperidin-3-yl)pyrimido[4,5-d]pyrimidin-5-one
CID 122474947
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-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
CID 122475208
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-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(hydroxymethyl)-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475783
1-[(3S)-3-[6-amino-2-(3,5-difluoro-4-morpholin-4-ylanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420912
1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420694
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
1-[3-[6-(2-fluoro-6-hydroxyphenyl)benzimidazol-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 135280472
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
1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 144937279

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one (CID 122474652) is 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2cnc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4F)nc32)C1.
What is the InChIKey of 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is GHPKEVSSLZMPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N8O/c1-3-20(35)33-8-4-5-16(14-33)34-15-28-18-13-27-24(30-23(18)34)29-17-6-7-19(22(26)21(17)25)32-11-9-31(2)10-12-32/h3,6-7,13,15-16H,1,4-5,8-12,14H2,2H3,(H,27,29,30).
What are the key properties of 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 482.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[2,3-difluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122474652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).