4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride

C65H83ClN18O4 — CID 160577851

IUPAC4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(NC4CCC(N(C)C)CC4)nc4c3ncn4C(C)C)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(NC3CCC(N(C)C)CC3)nc21
InChIInChI=1S/C32H39N9O2.C29H37N9O.C3H3ClO.CH4/c1-6-27(42)34-22-12-10-21(11-13-22)31(43)36-25-9-7-8-24(18-25)35-29-28-30(41(19-33-28)20(2)3)39-32(38-29)37-23-14-16-26(17-15-23)40(4)5;1-18(2)38-17-31-25-26(35-29(36-27(25)38)34-21-12-14-24(15-13-21)37(3)4)32-22-6-5-7-23(16-22)33-28(39)19-8-10-20(30)11-9-19;1-2-3(4)5;/h6-13,18-20,23,26H,1,14-17H2,2-5H3,(H,34,42)(H,36,43)(H2,35,37,38,39);5-11,16-18,21,24H,12-15,30H2,1-4H3,(H,33,39)(H2,32,34,35,36);2H,1H2;1H4
InChIKeyRBJQYWYNJCKHOE-UHFFFAOYSA-N
MW1215.95 g/mol
LogP12.66
Rot. Bonds19

About 4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride

4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride (PubChem CID 160577851) has the molecular formula C65H83ClN18O4 and a molecular weight of 1215.95 g/mol. Its IUPAC name is 4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride.

Molecular Properties

Compound Name4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride
PubChem CID160577851
Molecular FormulaC65H83ClN18O4
Molecular Weight1215.95 g/mol
Exact Mass1214.65
IUPAC Name4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride
SMILESC.C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(NC4CCC(N(C)C)CC4)nc4c3ncn4C(C)C)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(NC3CCC(N(C)C)CC3)nc21
InChIInChI=1S/C32H39N9O2.C29H37N9O.C3H3ClO.CH4/c1-6-27(42)34-22-12-10-21(11-13-22)31(43)36-25-9-7-8-24(18-25)35-29-28-30(41(19-33-28)20(2)3)39-32(38-29)37-23-14-16-26(17-15-23)40(4)5;1-18(2)38-17-31-25-26(35-29(36-27(25)38)34-21-12-14-24(15-13-21)37(3)4)32-22-6-5-7-23(16-22)33-28(39)19-8-10-20(30)11-9-19;1-2-3(4)5;/h6-13,18-20,23,26H,1,14-17H2,2-5H3,(H,34,42)(H,36,43)(H2,35,37,38,39);5-11,16-18,21,24H,12-15,30H2,1-4H3,(H,33,39)(H2,32,34,35,36);2H,1H2;1H4
InChIKeyRBJQYWYNJCKHOE-UHFFFAOYSA-N
XLogP12.66
TPSA272.19 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001215.95
LogP ≤ 512.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride 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 4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride?
The IUPAC name of 4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride (CID 160577851) is 4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride.
What is the SMILES notation for 4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride?
The canonical SMILES for 4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride is C.C=CC(=O)Cl.C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nc(NC4CCC(N(C)C)CC4)nc4c3ncn4C(C)C)c2)cc1.CC(C)n1cnc2c(Nc3cccc(NC(=O)c4ccc(N)cc4)c3)nc(NC3CCC(N(C)C)CC3)nc21.
What is the InChIKey of 4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride?
The InChIKey is RBJQYWYNJCKHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N9O2.C29H37N9O.C3H3ClO.CH4/c1-6-27(42)34-22-12-10-21(11-13-22)31(43)36-25-9-7-8-24(18-25)35-29-28-30(41(19-33-28)20(2)3)39-32(38-29)37-23-14-16-26(17-15-23)40(4)5;1-18(2)38-17-31-25-26(35-29(36-27(25)38)34-21-12-14-24(15-13-21)37(3)4)32-22-6-5-7-23(16-22)33-28(39)19-8-10-20(30)11-9-19;1-2-3(4)5;/h6-13,18-20,23,26H,1,14-17H2,2-5H3,(H,34,42)(H,36,43)(H2,35,37,38,39);5-11,16-18,21,24H,12-15,30H2,1-4H3,(H,33,39)(H2,32,34,35,36);2H,1H2;1H4.
What are the key properties of 4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride?
4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride has a molecular weight of 1215.95 g/mol, XLogP of 12.66, 19 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]benzamide;N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide;methane;prop-2-enoyl chloride is sourced from PubChem (CID 160577851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).