N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide

C27H28F2N8O2 — CID 122475208

IUPACN-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(CCOC)CC5)c(F)c4F)nc32)c1
InChIInChI=1S/C27H28F2N8O2/c1-3-23(38)32-18-5-4-6-19(15-18)37-17-31-21-16-30-27(34-26(21)37)33-20-7-8-22(25(29)24(20)28)36-11-9-35(10-12-36)13-14-39-2/h3-8,15-17H,1,9-14H2,2H3,(H,32,38)(H,30,33,34)
InChIKeyRHNOTIHUCOSOLO-UHFFFAOYSA-N
MW534.57 g/mol
LogP3.73
Rot. Bonds9

About N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide

N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide (PubChem CID 122475208) has the molecular formula C27H28F2N8O2 and a molecular weight of 534.57 g/mol. Its IUPAC name is N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
PubChem CID122475208
Molecular FormulaC27H28F2N8O2
Molecular Weight534.57 g/mol
Exact Mass534.23
IUPAC NameN-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(CCOC)CC5)c(F)c4F)nc32)c1
InChIInChI=1S/C27H28F2N8O2/c1-3-23(38)32-18-5-4-6-19(15-18)37-17-31-21-16-30-27(34-26(21)37)33-20-7-8-22(25(29)24(20)28)36-11-9-35(10-12-36)13-14-39-2/h3-8,15-17H,1,9-14H2,2H3,(H,32,38)(H,30,33,34)
InChIKeyRHNOTIHUCOSOLO-UHFFFAOYSA-N
XLogP3.73
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 53.73
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-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]imidazo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616637
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-[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-[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-[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-[5-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]triazolo[1,5-c]pyrimidin-3-yl]phenyl]prop-2-enamide
CID 122475201
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-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-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475609
N-[3-[2-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122474521
N-[3-[2-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-oxo-5H-pyrido[3,2-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475571
N-[3-[5-[2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]phenyl]prop-2-enamide
CID 122616635

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide (CID 122475208) is N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2cnc3cnc(Nc4ccc(N5CCN(CCOC)CC5)c(F)c4F)nc32)c1.
What is the InChIKey of N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide?
The InChIKey is RHNOTIHUCOSOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N8O2/c1-3-23(38)32-18-5-4-6-19(15-18)37-17-31-21-16-30-27(34-26(21)37)33-20-7-8-22(25(29)24(20)28)36-11-9-35(10-12-36)13-14-39-2/h3-8,15-17H,1,9-14H2,2H3,(H,32,38)(H,30,33,34).
What are the key properties of N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide?
N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide has a molecular weight of 534.57 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2,3-difluoro-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]purin-9-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 122475208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).