N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide

C36H50N10O — CID 167559042

IUPACN-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide
SMILESC=C(/C=C/CN(C)C)Nc1ccc(C(=O)Nc2cccc(NC3N=C(NC4CCC(N(C)C)CC4)Nc4c3ncn4C(C)C)c2)cc1
InChIInChI=1S/C36H50N10O/c1-24(2)46-23-37-32-33(42-36(43-34(32)46)41-28-17-19-31(20-18-28)45(6)7)39-29-11-8-12-30(22-29)40-35(47)26-13-15-27(16-14-26)38-25(3)10-9-21-44(4)5/h8-16,22-24,28,31,33,38-39H,3,17-21H2,1-2,4-7H3,(H,40,47)(H2,41,42,43)/b10-9+
InChIKeyVWNYPSQCTWEMJW-MDZDMXLPSA-N
MW638.87 g/mol
LogP6.11
Rot. Bonds12

About N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide

N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide (PubChem CID 167559042) has the molecular formula C36H50N10O and a molecular weight of 638.87 g/mol. Its IUPAC name is N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide
PubChem CID167559042
Molecular FormulaC36H50N10O
Molecular Weight638.87 g/mol
Exact Mass638.42
IUPAC NameN-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide
SMILESC=C(/C=C/CN(C)C)Nc1ccc(C(=O)Nc2cccc(NC3N=C(NC4CCC(N(C)C)CC4)Nc4c3ncn4C(C)C)c2)cc1
InChIInChI=1S/C36H50N10O/c1-24(2)46-23-37-32-33(42-36(43-34(32)46)41-28-17-19-31(20-18-28)45(6)7)39-29-11-8-12-30(22-29)40-35(47)26-13-15-27(16-14-26)38-25(3)10-9-21-44(4)5/h8-16,22-24,28,31,33,38-39H,3,17-21H2,1-2,4-7H3,(H,40,47)(H2,41,42,43)/b10-9+
InChIKeyVWNYPSQCTWEMJW-MDZDMXLPSA-N
XLogP6.11
TPSA113.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.87
LogP ≤ 56.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide with MolForge

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Related Compounds

4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 161376803
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 155535959
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
N-[3-[[5-chloro-6-(2,3-dihydro-1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 154592089
N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 56603514
N-cyclohexyl-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 135141538
N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
CID 123303314
N-[3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide;dihydrochloride
CID 161146408
6-(cyclopropylamino)-N-[3-(dimethylamino)phenyl]pyridine-3-carboxamide
CID 84570944
6-bromo-N-[4-[[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]phenyl]pyridine-2-carboxamide
CID 134557642
N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide
CID 146324668
6-(cyclopropylamino)-N-[4-(diethylamino)phenyl]pyridine-3-carboxamide
CID 109151369

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide?
The IUPAC name of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide (CID 167559042) is N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide.
What is the SMILES notation for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide?
The canonical SMILES for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide is C=C(/C=C/CN(C)C)Nc1ccc(C(=O)Nc2cccc(NC3N=C(NC4CCC(N(C)C)CC4)Nc4c3ncn4C(C)C)c2)cc1.
What is the InChIKey of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide?
The InChIKey is VWNYPSQCTWEMJW-MDZDMXLPSA-N. The full InChI is InChI=1S/C36H50N10O/c1-24(2)46-23-37-32-33(42-36(43-34(32)46)41-28-17-19-31(20-18-28)45(6)7)39-29-11-8-12-30(22-29)40-35(47)26-13-15-27(16-14-26)38-25(3)10-9-21-44(4)5/h8-16,22-24,28,31,33,38-39H,3,17-21H2,1-2,4-7H3,(H,40,47)(H2,41,42,43)/b10-9+.
What are the key properties of N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide?
N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide has a molecular weight of 638.87 g/mol, XLogP of 6.11, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-yl-3,6-dihydropurin-6-yl]amino]phenyl]-4-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]amino]benzamide is sourced from PubChem (CID 167559042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).