N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one

C32H43F3N10O2 — CID 145469496

IUPACN'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.CN(C)CCn1cnc2c(N(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)C3CCCCC3)nc(C#N)nc21
InChIInChI=1S/C29H40N10O.C3H3F3O/c1-35(2)13-18-38-21-31-26-27(38)32-25(19-30)33-28(26)39(24-7-5-4-6-8-24)34-29(40)23-11-9-22(10-12-23)20-37-16-14-36(3)15-17-37;1-2(7)3(4,5)6/h9-12,21,24H,4-8,13-18,20H2,1-3H3,(H,34,40);1H3
InChIKeyBGJGQHYOAXCFST-UHFFFAOYSA-N
MW656.76 g/mol
LogP3.63
Rot. Bonds9

About N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one

N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one (PubChem CID 145469496) has the molecular formula C32H43F3N10O2 and a molecular weight of 656.76 g/mol. Its IUPAC name is N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound NameN'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one
PubChem CID145469496
Molecular FormulaC32H43F3N10O2
Molecular Weight656.76 g/mol
Exact Mass656.35
IUPAC NameN'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one
SMILESCC(=O)C(F)(F)F.CN(C)CCn1cnc2c(N(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)C3CCCCC3)nc(C#N)nc21
InChIInChI=1S/C29H40N10O.C3H3F3O/c1-35(2)13-18-38-21-31-26-27(38)32-25(19-30)33-28(26)39(24-7-5-4-6-8-24)34-29(40)23-11-9-22(10-12-23)20-37-16-14-36(3)15-17-37;1-2(7)3(4,5)6/h9-12,21,24H,4-8,13-18,20H2,1-3H3,(H,34,40);1H3
InChIKeyBGJGQHYOAXCFST-UHFFFAOYSA-N
XLogP3.63
TPSA126.52 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.76
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one 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 N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one?
The IUPAC name of N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one (CID 145469496) is N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one.
What is the SMILES notation for N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one?
The canonical SMILES for N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one is CC(=O)C(F)(F)F.CN(C)CCn1cnc2c(N(NC(=O)c3ccc(CN4CCN(C)CC4)cc3)C3CCCCC3)nc(C#N)nc21.
What is the InChIKey of N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one?
The InChIKey is BGJGQHYOAXCFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N10O.C3H3F3O/c1-35(2)13-18-38-21-31-26-27(38)32-25(19-30)33-28(26)39(24-7-5-4-6-8-24)34-29(40)23-11-9-22(10-12-23)20-37-16-14-36(3)15-17-37;1-2(7)3(4,5)6/h9-12,21,24H,4-8,13-18,20H2,1-3H3,(H,34,40);1H3.
What are the key properties of N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one?
N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one has a molecular weight of 656.76 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-cyano-9-[2-(dimethylamino)ethyl]purin-6-yl]-N'-cyclohexyl-4-[(4-methylpiperazin-1-yl)methyl]benzohydrazide;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 145469496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).