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

C83H109N25O3 — CID 159067963

IUPAC2-[1-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide
SMILESC=CC(=C)N(N)c1cccc(Nc2nc(N3CCCCC3CCO)nc3c2ncn3C(C)C)c1.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCC(N)C4)nc4c(CC)cnn34)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)nc(NC3CCC(N(C)C)CC3)nc21
InChIInChI=1S/C30H34N8O.C28H41N9O.C25H34N8O/c1-4-20(3)33-24-13-11-22(12-14-24)30(39)35-26-10-6-9-25(16-26)34-28-17-27(37-15-7-8-23(31)19-37)36-29-21(5-2)18-32-38(28)29;1-19(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;1-5-18(4)33(26)21-11-8-9-19(15-21)28-23-22-24(32(16-27-22)17(2)3)30-25(29-23)31-13-7-6-10-20(31)12-14-34/h4,6,9-14,16-18,23,33-34H,1,3,5,7-8,15,19,31H2,2H3,(H,35,39);7-11,17-20,23H,12-16H2,1-6H3,(H,30,38)(H2,31,32,33,34);5,8-9,11,15-17,20,34H,1,4,6-7,10,12-14,26H2,2-3H3,(H,28,29,30)/b;11-8+;
InChIKeyJZHHYCCLHPODBY-GRQPBFIBSA-N
MW1504.96 g/mol
LogP14.09
Rot. Bonds28

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

2-[1-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide (PubChem CID 159067963) has the molecular formula C83H109N25O3 and a molecular weight of 1504.96 g/mol. Its IUPAC name is 2-[1-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(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-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide
PubChem CID159067963
Molecular FormulaC83H109N25O3
Molecular Weight1504.96 g/mol
Exact Mass1503.91
IUPAC Name2-[1-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide
SMILESC=CC(=C)N(N)c1cccc(Nc2nc(N3CCCCC3CCO)nc3c2ncn3C(C)C)c1.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCC(N)C4)nc4c(CC)cnn34)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)nc(NC3CCC(N(C)C)CC3)nc21
InChIInChI=1S/C30H34N8O.C28H41N9O.C25H34N8O/c1-4-20(3)33-24-13-11-22(12-14-24)30(39)35-26-10-6-9-25(16-26)34-28-17-27(37-15-7-8-23(31)19-37)36-29-21(5-2)18-32-38(28)29;1-19(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;1-5-18(4)33(26)21-11-8-9-19(15-21)28-23-22-24(32(16-27-22)17(2)3)30-25(29-23)31-13-7-6-10-20(31)12-14-34/h4,6,9-14,16-18,23,33-34H,1,3,5,7-8,15,19,31H2,2H3,(H,35,39);7-11,17-20,23H,12-16H2,1-6H3,(H,30,38)(H2,31,32,33,34);5,8-9,11,15-17,20,34H,1,4,6-7,10,12-14,26H2,2-3H3,(H,28,29,30)/b;11-8+;
InChIKeyJZHHYCCLHPODBY-GRQPBFIBSA-N
XLogP14.09
TPSA324.21 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001504.96
LogP ≤ 514.09
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(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-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide (CID 159067963) is 2-[1-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(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-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(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-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(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)N(N)c1cccc(Nc2nc(N3CCCCC3CCO)nc3c2ncn3C(C)C)c1.C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCC(N)C4)nc4c(CC)cnn34)c2)cc1.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-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide?
The InChIKey is JZHHYCCLHPODBY-GRQPBFIBSA-N. The full InChI is InChI=1S/C30H34N8O.C28H41N9O.C25H34N8O/c1-4-20(3)33-24-13-11-22(12-14-24)30(39)35-26-10-6-9-25(16-26)34-28-17-27(37-15-7-8-23(31)19-37)36-29-21(5-2)18-32-38(28)29;1-19(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;1-5-18(4)33(26)21-11-8-9-19(15-21)28-23-22-24(32(16-27-22)17(2)3)30-25(29-23)31-13-7-6-10-20(31)12-14-34/h4,6,9-14,16-18,23,33-34H,1,3,5,7-8,15,19,31H2,2H3,(H,35,39);7-11,17-20,23H,12-16H2,1-6H3,(H,30,38)(H2,31,32,33,34);5,8-9,11,15-17,20,34H,1,4,6-7,10,12-14,26H2,2-3H3,(H,28,29,30)/b;11-8+;.
What are the key properties of 2-[1-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide?
2-[1-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(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 1504.96 g/mol, XLogP of 14.09, 28 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[3-[amino(buta-1,3-dien-2-yl)amino]anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(buta-1,3-dien-2-ylamino)benzamide;(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 159067963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).