2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide

C79H109N23O2 — CID 162137725

IUPAC2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide
SMILESC=CC(=C)Nc1cccc(Nc2cc(N3CCCCC3CCO)nc3c(CC)cnn23)c1.C=CC(=C)Nc1cccc(Nc2nc(NC3CCC(N(C)C)CC3)nc3c2ncn3C(C)C)c1.CC(C)n1cnc2c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)nc(NC3CCC(N(C)C)CC3)nc21
InChIInChI=1S/C28H41N9O.C26H36N8.C25H32N6O/c1-19(2)37-18-29-25-26(31-22-10-7-9-21(17-22)30-24(38)11-8-16-35(3)4)33-28(34-27(25)37)32-20-12-14-23(15-13-20)36(5)6;1-7-18(4)28-20-9-8-10-21(15-20)29-24-23-25(34(16-27-23)17(2)3)32-26(31-24)30-19-11-13-22(14-12-19)33(5)6;1-4-18(3)27-20-9-8-10-21(15-20)28-24-16-23(29-25-19(5-2)17-26-31(24)25)30-13-7-6-11-22(30)12-14-32/h7-11,17-20,23H,12-16H2,1-6H3,(H,30,38)(H2,31,32,33,34);7-10,15-17,19,22,28H,1,4,11-14H2,2-3,5-6H3,(H2,29,30,31,32);4,8-10,15-17,22,27-28,32H,1,3,5-7,11-14H2,2H3/b11-8+;;
InChIKeyZJMXRQBGWOUUDG-OHENRDTHSA-N
MW1412.90 g/mol
LogP14.93
Rot. Bonds28

About 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide

2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide (PubChem CID 162137725) has the molecular formula C79H109N23O2 and a molecular weight of 1412.90 g/mol. Its IUPAC name is 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide.

Molecular Properties

Compound Name2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide
PubChem CID162137725
Molecular FormulaC79H109N23O2
Molecular Weight1412.90 g/mol
Exact Mass1411.91
IUPAC Name2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide
SMILESC=CC(=C)Nc1cccc(Nc2cc(N3CCCCC3CCO)nc3c(CC)cnn23)c1.C=CC(=C)Nc1cccc(Nc2nc(NC3CCC(N(C)C)CC3)nc3c2ncn3C(C)C)c1.CC(C)n1cnc2c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)nc(NC3CCC(N(C)C)CC3)nc21
InChIInChI=1S/C28H41N9O.C26H36N8.C25H32N6O/c1-19(2)37-18-29-25-26(31-22-10-7-9-21(17-22)30-24(38)11-8-16-35(3)4)33-28(34-27(25)37)32-20-12-14-23(15-13-20)36(5)6;1-7-18(4)28-20-9-8-10-21(15-20)29-24-23-25(34(16-27-23)17(2)3)32-26(31-24)30-19-11-13-22(14-12-19)33(5)6;1-4-18(3)27-20-9-8-10-21(15-20)28-24-16-23(29-25-19(5-2)17-26-31(24)25)30-13-7-6-11-22(30)12-14-32/h7-11,17-20,23H,12-16H2,1-6H3,(H,30,38)(H2,31,32,33,34);7-10,15-17,19,22,28H,1,4,11-14H2,2-3,5-6H3,(H2,29,30,31,32);4,8-10,15-17,22,27-28,32H,1,3,5-7,11-14H2,2H3/b11-8+;;
InChIKeyZJMXRQBGWOUUDG-OHENRDTHSA-N
XLogP14.93
TPSA263.89 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001412.90
LogP ≤ 514.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide with MolForge

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Related Compounds

N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-1-yl]phenyl]prop-2-enamide
CID 127049306
N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]imidazo[4,5-c]pyridin-3-yl]phenyl]prop-2-enamide
CID 127049307
2-[(2S)-1-[6-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol
CID 168994751
2-[(2S)-1-[6-[[6-(5-amino-3-methylpyrazol-1-yl)-3-pyridinyl]methylamino]-9-ethylpurin-2-yl]piperidin-2-yl]ethanol
CID 176264355
2-[(2S)-1-[9-ethyl-6-[(6-pyrazol-1-yl-3-pyridinyl)methylamino]purin-2-yl]piperidin-2-yl]ethanol
CID 176264482
4-[4-[4-[4-[(S)-cyclohexyl-[4-[5-[2-[[(1S,2R)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrazol-1-yl]methyl]-3-(difluoromethyl)piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-3H-pyridine-2,6-dione
CID 176233107
4-[4-[4-[4-[(R)-cyclohexyl-[4-[5-[2-[(3R)-3-hydroxypiperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrazol-1-yl]methyl]-3-(difluoromethyl)piperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-3H-pyridine-2,6-dione
CID 176233137
4-[4-[4-[(2S)-4-[(R)-cyclohexyl-[4-[5-[2-[[(2S)-2-hydroxycyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]triazol-1-yl]pyrazol-1-yl]methyl]-3-(difluoromethyl)-2-methylpiperazin-1-yl]piperidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-3H-pyridine-2,6-dione
CID 176233153
[(1R,2S)-2-[[3-[[[3-bromo-5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 58853412
2-[(2S)-1-[3-ethyl-7-[[2-[[5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrimidin-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 71055197
[(1R,2S)-2-[[3-ethyl-7-[[2-[[5-[[(1S,2R)-2-(hydroxymethyl)cyclohexyl]amino]-7-[(1-methylbenzimidazol-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylamino]pyrimidin-5-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 71055207
2-[(2S)-1-[7-[(2-aminopyrimidin-5-yl)methylamino]-3-(benzotriazol-1-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 71055245

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide?
The IUPAC name of 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide (CID 162137725) is 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide.
What is the SMILES notation for 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide?
The canonical SMILES for 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide is C=CC(=C)Nc1cccc(Nc2cc(N3CCCCC3CCO)nc3c(CC)cnn23)c1.C=CC(=C)Nc1cccc(Nc2nc(NC3CCC(N(C)C)CC3)nc3c2ncn3C(C)C)c1.CC(C)n1cnc2c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)nc(NC3CCC(N(C)C)CC3)nc21.
What is the InChIKey of 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide?
The InChIKey is ZJMXRQBGWOUUDG-OHENRDTHSA-N. The full InChI is InChI=1S/C28H41N9O.C26H36N8.C25H32N6O/c1-19(2)37-18-29-25-26(31-22-10-7-9-21(17-22)30-24(38)11-8-16-35(3)4)33-28(34-27(25)37)32-20-12-14-23(15-13-20)36(5)6;1-7-18(4)28-20-9-8-10-21(15-20)29-24-23-25(34(16-27-23)17(2)3)32-26(31-24)30-19-11-13-22(14-12-19)33(5)6;1-4-18(3)27-20-9-8-10-21(15-20)28-24-16-23(29-25-19(5-2)17-26-31(24)25)30-13-7-6-11-22(30)12-14-32/h7-11,17-20,23H,12-16H2,1-6H3,(H,30,38)(H2,31,32,33,34);7-10,15-17,19,22,28H,1,4,11-14H2,2-3,5-6H3,(H2,29,30,31,32);4,8-10,15-17,22,27-28,32H,1,3,5-7,11-14H2,2H3/b11-8+;;.
What are the key properties of 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide?
2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide has a molecular weight of 1412.90 g/mol, XLogP of 14.93, 28 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 162137725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).