1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one

C25H25N7O2 — CID 118420694

IUPAC1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2cnc3c(N)nc(Nc4ccc(Oc5ccccc5)cc4)nc32)C1
InChIInChI=1S/C25H25N7O2/c1-2-21(33)31-14-6-7-18(15-31)32-16-27-22-23(26)29-25(30-24(22)32)28-17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H3,26,28,29,30)/t18-/m0/s1
InChIKeyBQZAXSLFRFOOMT-SFHVURJKSA-N
MW455.52 g/mol
LogP4.29
Rot. Bonds6

About 1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 118420694) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID118420694
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](n2cnc3c(N)nc(Nc4ccc(Oc5ccccc5)cc4)nc32)C1
InChIInChI=1S/C25H25N7O2/c1-2-21(33)31-14-6-7-18(15-31)32-16-27-22-23(26)29-25(30-24(22)32)28-17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H3,26,28,29,30)/t18-/m0/s1
InChIKeyBQZAXSLFRFOOMT-SFHVURJKSA-N
XLogP4.29
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

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
2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine
CID 123712291
tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate
CID 118420794
1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 144937279
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118421149
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
1-[(3R)-3-[4-amino-3-(4-anilinophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 159753157
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
1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 123752817
(E)-1-[(3S)-3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118420598

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one (CID 118420694) is 1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](n2cnc3c(N)nc(Nc4ccc(Oc5ccccc5)cc4)nc32)C1.
What is the InChIKey of 1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BQZAXSLFRFOOMT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-2-21(33)31-14-6-7-18(15-31)32-16-27-22-23(26)29-25(30-24(22)32)28-17-10-12-20(13-11-17)34-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H3,26,28,29,30)/t18-/m0/s1.
What are the key properties of 1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 455.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118420694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).