1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride

C85H86ClN15O8 — CID 163426114

IUPAC1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)C1.CCO.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1nccn2c([C@@H]3CCCNC3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C31H29N5O3.C26H25N5O2.C23H23N5O.C3H3ClO.C2H6O/c32-29-28-27(23-13-15-26(16-14-23)39-25-11-5-2-6-12-25)34-30(36(28)19-17-33-29)24-10-7-18-35(20-24)31(37)38-21-22-8-3-1-4-9-22;1-2-22(32)30-15-6-7-19(17-30)26-29-23(24-25(27)28-14-16-31(24)26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;24-22-21-20(16-8-10-19(11-9-16)29-18-6-2-1-3-7-18)27-23(28(21)14-13-26-22)17-5-4-12-25-15-17;1-2-3(4)5;1-2-3/h1-6,8-9,11-17,19,24H,7,10,18,20-21H2,(H2,32,33);2-5,8-14,16,19H,1,6-7,15,17H2,(H2,27,28);1-3,6-11,13-14,17,25H,4-5,12,15H2,(H2,24,26);2H,1H2;3H,2H2,1H3/t24-;19-;17-;;/m111../s1
InChIKeyAMQZCTPLISCDMA-ZGPXDNEHSA-N
MW1481.17 g/mol
LogP16.12
Rot. Bonds16

About 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride

1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride (PubChem CID 163426114) has the molecular formula C85H86ClN15O8 and a molecular weight of 1481.17 g/mol. Its IUPAC name is 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride.

Molecular Properties

Compound Name1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride
PubChem CID163426114
Molecular FormulaC85H86ClN15O8
Molecular Weight1481.17 g/mol
Exact Mass1479.65
IUPAC Name1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)C1.CCO.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1nccn2c([C@@H]3CCCNC3)nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIInChI=1S/C31H29N5O3.C26H25N5O2.C23H23N5O.C3H3ClO.C2H6O/c32-29-28-27(23-13-15-26(16-14-23)39-25-11-5-2-6-12-25)34-30(36(28)19-17-33-29)24-10-7-18-35(20-24)31(37)38-21-22-8-3-1-4-9-22;1-2-22(32)30-15-6-7-19(17-30)26-29-23(24-25(27)28-14-16-31(24)26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;24-22-21-20(16-8-10-19(11-9-16)29-18-6-2-1-3-7-18)27-23(28(21)14-13-26-22)17-5-4-12-25-15-17;1-2-3(4)5;1-2-3/h1-6,8-9,11-17,19,24H,7,10,18,20-21H2,(H2,32,33);2-5,8-14,16,19H,1,6-7,15,17H2,(H2,27,28);1-3,6-11,13-14,17,25H,4-5,12,15H2,(H2,24,26);2H,1H2;3H,2H2,1H3/t24-;19-;17-;;/m111../s1
InChIKeyAMQZCTPLISCDMA-ZGPXDNEHSA-N
XLogP16.12
TPSA295.50 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.17
LogP ≤ 516.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride with MolForge

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Related Compounds

trans-{4-[8-Amino-1-(4-phenoxy-phenyl)-imidazo[1,5-a]pyrazin-3-yl]-cyclohexylmethyl}-carbamic acid benzyl ester
CID 44539092
US10793576, Example 107
CID 146177076
US10793576, Example 110
CID 146177116
US10793576, Example 106
CID 146177155
US10793576, Example 109
CID 146177193
US10793576, Example 108
CID 146177303
methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-cyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
CID 162678087
(Z)-2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aR)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile
CID 135362302
2-[3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-methyl-4-(3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl)pent-2-enenitrile
CID 135362304
2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aR)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile
CID 140930538
methyl 4-[(Z)-5-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-4-isocyano-2-methyl-5-oxopent-3-en-2-yl]piperazine-1-carboxylate
CID 140930558
2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile
CID 140930563

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride?
The IUPAC name of 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride (CID 163426114) is 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride.
What is the SMILES notation for 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride?
The canonical SMILES for 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn23)C1.CCO.Nc1nccn2c([C@@H]3CCCN(C(=O)OCc4ccccc4)C3)nc(-c3ccc(Oc4ccccc4)cc3)c12.Nc1nccn2c([C@@H]3CCCNC3)nc(-c3ccc(Oc4ccccc4)cc3)c12.
What is the InChIKey of 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride?
The InChIKey is AMQZCTPLISCDMA-ZGPXDNEHSA-N. The full InChI is InChI=1S/C31H29N5O3.C26H25N5O2.C23H23N5O.C3H3ClO.C2H6O/c32-29-28-27(23-13-15-26(16-14-23)39-25-11-5-2-6-12-25)34-30(36(28)19-17-33-29)24-10-7-18-35(20-24)31(37)38-21-22-8-3-1-4-9-22;1-2-22(32)30-15-6-7-19(17-30)26-29-23(24-25(27)28-14-16-31(24)26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;24-22-21-20(16-8-10-19(11-9-16)29-18-6-2-1-3-7-18)27-23(28(21)14-13-26-22)17-5-4-12-25-15-17;1-2-3(4)5;1-2-3/h1-6,8-9,11-17,19,24H,7,10,18,20-21H2,(H2,32,33);2-5,8-14,16,19H,1,6-7,15,17H2,(H2,27,28);1-3,6-11,13-14,17,25H,4-5,12,15H2,(H2,24,26);2H,1H2;3H,2H2,1H3/t24-;19-;17-;;/m111../s1.
What are the key properties of 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride?
1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride has a molecular weight of 1481.17 g/mol, XLogP of 16.12, 16 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one;benzyl (3R)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate;ethanol;1-(4-phenoxyphenyl)-3-[(3R)-piperidin-3-yl]imidazo[1,5-a]pyrazin-8-amine;prop-2-enoyl chloride is sourced from PubChem (CID 163426114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).