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

C78H106N22O3 — CID 159873437

IUPAC2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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(N3CCCCC3CCO)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.C25H33N7O.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;1-5-18(4)27-19-9-8-10-20(15-19)28-23-22-24(32(16-26-22)17(2)3)30-25(29-23)31-13-7-6-11-21(31)12-14-33;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);5,8-10,15-17,21,27,33H,1,4,6-7,11-14H2,2-3H3,(H,28,29,30);4,8-10,15-17,22,27-28,32H,1,3,5-7,11-14H2,2H3/b11-8+;;
InChIKeyNSPGIRRLTOKBLD-OHENRDTHSA-N
MW1399.86 g/mol
LogP14.38
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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide (PubChem CID 159873437) has the molecular formula C78H106N22O3 and a molecular weight of 1399.86 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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide
PubChem CID159873437
Molecular FormulaC78H106N22O3
Molecular Weight1399.86 g/mol
Exact Mass1398.88
IUPAC Name2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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(N3CCCCC3CCO)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.C25H33N7O.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;1-5-18(4)27-19-9-8-10-20(15-19)28-23-22-24(32(16-26-22)17(2)3)30-25(29-23)31-13-7-6-11-21(31)12-14-33;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);5,8-10,15-17,21,27,33H,1,4,6-7,11-14H2,2-3H3,(H,28,29,30);4,8-10,15-17,22,27-28,32H,1,3,5-7,11-14H2,2H3/b11-8+;;
InChIKeyNSPGIRRLTOKBLD-OHENRDTHSA-N
XLogP14.38
TPSA272.09 Ų
H-Bond Donors9
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001399.86
LogP ≤ 514.38
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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide (CID 159873437) is 2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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(N3CCCCC3CCO)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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide?
The InChIKey is NSPGIRRLTOKBLD-OHENRDTHSA-N. The full InChI is InChI=1S/C28H41N9O.C25H33N7O.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;1-5-18(4)27-19-9-8-10-20(15-19)28-23-22-24(32(16-26-22)17(2)3)30-25(29-23)31-13-7-6-11-21(31)12-14-33;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);5,8-10,15-17,21,27,33H,1,4,6-7,11-14H2,2-3H3,(H,28,29,30);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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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 1399.86 g/mol, XLogP of 14.38, 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;2-[1-[6-[3-(buta-1,3-dien-2-ylamino)anilino]-9-propan-2-ylpurin-2-yl]piperidin-2-yl]ethanol;(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 159873437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).