6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

C75H73N16O8+ — CID 158546857

IUPAC6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](C2N=C(c3ccc(Oc4ccccc4)cc3)c3c(N)ncc[n+]32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26N5O2.C25H22N6O3.C24H25N5O3/c1-2-22(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;1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19;1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-14,16,19,26H,1,6-7,15,17H2,(H2,27,28);3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28);2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/q+1;;/t19-,26?;18-;17-/m111/s1
InChIKeyGDDPAAKUKYXYLO-ZZVZKDHQSA-N
MW1326.51 g/mol
LogP9.64
Rot. Bonds15

About 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide

6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 158546857) has the molecular formula C75H73N16O8+ and a molecular weight of 1326.51 g/mol. Its IUPAC name is 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
PubChem CID158546857
Molecular FormulaC75H73N16O8+
Molecular Weight1326.51 g/mol
Exact Mass1325.58
IUPAC Name6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](C2N=C(c3ccc(Oc4ccccc4)cc3)c3c(N)ncc[n+]32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H26N5O2.C25H22N6O3.C24H25N5O3/c1-2-22(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;1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19;1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-14,16,19,26H,1,6-7,15,17H2,(H2,27,28);3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28);2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/q+1;;/t19-,26?;18-;17-/m111/s1
InChIKeyGDDPAAKUKYXYLO-ZZVZKDHQSA-N
XLogP9.64
TPSA309.43 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.51
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-Methoxyanilino)-3-pyridinyl]-[4-[7-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]methanone
CID 127033083
4-[4-[2-[5-[[4-[4-Amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]ethynyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172875520
1-[7-Amino-5-[8-(4-ethyl-4,5-dihydropyridazine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 123598161
5-amino-1-[(3R)-1-cyanopiperidin-3-yl]-3-[4-[4-[[[(E)-4-[[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-methylamino]-4-oxobut-2-enyl]-methylamino]methyl]phenoxy]phenyl]pyrazole-4-carboxamide
CID 132216432
(7S)-7-[1-[3-[[1-[6-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-3-pyridinyl]piperidin-4-yl]methyl-methylamino]propanoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 156049407
2-(3-Methoxy-4-methylphenyl)-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-pyridin-3-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-phenoxyphenyl)-7-pyridin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-phenyl-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 157477000
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-5-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylhex-2-enenitrile
CID 164105632
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-cyclopropyl-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one
CID 172547430
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-[[2-[[[8-bromo-2-(4-methylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]-4,5-difluorobenzimidazol-1-yl]methyl]prop-2-en-1-one
CID 172547535
(R)-1-(2-(3-(4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)piperidine-1-carbonyl)allyl)-4-(dimethylamino)pyridin-1-ium
CID 171453812
N-[4-[1-[(3S)-1-[4-(4-tert-butylphenoxy)-3-fluorobenzoyl]pyrrolidin-3-yl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 166354584
N-[4-[1-[[3,3-difluoro-1-[4-[(8-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]phenyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167762783

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (CID 158546857) is 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CCC[C@@H](C2N=C(c3ccc(Oc4ccccc4)cc3)c3c(N)ncc[n+]32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1.CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is GDDPAAKUKYXYLO-ZZVZKDHQSA-N. The full InChI is InChI=1S/C26H26N5O2.C25H22N6O3.C24H25N5O3/c1-2-22(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;1-2-6-21(32)29-14-13-18(15-29)31-24-22(23(26)27-16-28-24)30(25(31)33)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19;1-2-20(30)28-14-6-7-17(15-28)29-23(25)21(24(26)31)22(27-29)16-10-12-19(13-11-16)32-18-8-4-3-5-9-18/h2-5,8-14,16,19,26H,1,6-7,15,17H2,(H2,27,28);3-5,7-12,16,18H,13-15H2,1H3,(H2,26,27,28);2-5,8-13,17H,1,6-7,14-15,25H2,(H2,26,31)/q+1;;/t19-,26?;18-;17-/m111/s1.
What are the key properties of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide?
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 1326.51 g/mol, XLogP of 9.64, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;1-[(3R)-3-[8-amino-1-(4-phenoxyphenyl)-3H-imidazo[1,5-a]pyrazin-4-ium-3-yl]piperidin-1-yl]prop-2-en-1-one;5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 158546857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).