2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

C66H84N14 — CID 161116734

IUPAC2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N(CC4CC4)CC4CC4)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(NCC4CC4)CC3)nc21
InChIInChI=1S/C35H45N7.C31H39N7/c1-24(2)42-23-37-32-33(36-20-25-12-14-29(15-13-25)28-6-4-3-5-7-28)39-35(40-34(32)42)38-30-16-18-31(19-17-30)41(21-26-8-9-26)22-27-10-11-27;1-21(2)38-20-34-28-29(33-19-23-10-12-25(13-11-23)24-6-4-3-5-7-24)36-31(37-30(28)38)35-27-16-14-26(15-17-27)32-18-22-8-9-22/h3-7,12-15,23-24,26-27,30-31H,8-11,16-22H2,1-2H3,(H2,36,38,39,40);3-7,10-13,20-22,26-27,32H,8-9,14-19H2,1-2H3,(H2,33,35,36,37)
InChIKeyUKKKDHUGZSPSPD-UHFFFAOYSA-N
MW1073.50 g/mol
LogP13.94
Rot. Bonds22

About 2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 161116734) has the molecular formula C66H84N14 and a molecular weight of 1073.50 g/mol. Its IUPAC name is 2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID161116734
Molecular FormulaC66H84N14
Molecular Weight1073.50 g/mol
Exact Mass1072.70
IUPAC Name2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N(CC4CC4)CC4CC4)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(NCC4CC4)CC3)nc21
InChIInChI=1S/C35H45N7.C31H39N7/c1-24(2)42-23-37-32-33(36-20-25-12-14-29(15-13-25)28-6-4-3-5-7-28)39-35(40-34(32)42)38-30-16-18-31(19-17-30)41(21-26-8-9-26)22-27-10-11-27;1-21(2)38-20-34-28-29(33-19-23-10-12-25(13-11-23)24-6-4-3-5-7-24)36-31(37-30(28)38)35-27-16-14-26(15-17-27)32-18-22-8-9-22/h3-7,12-15,23-24,26-27,30-31H,8-11,16-22H2,1-2H3,(H2,36,38,39,40);3-7,10-13,20-22,26-27,32H,8-9,14-19H2,1-2H3,(H2,33,35,36,37)
InChIKeyUKKKDHUGZSPSPD-UHFFFAOYSA-N
XLogP13.94
TPSA150.59 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.50
LogP ≤ 513.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609885
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220788
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609905
N-[4-[[6-[[4-(3-methylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20872337
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533442
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609860
N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533443
N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide
CID 142017414
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 59118766

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 161116734) is 2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(N(CC4CC4)CC4CC4)CC3)nc21.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCC(NCC4CC4)CC3)nc21.
What is the InChIKey of 2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is UKKKDHUGZSPSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7.C31H39N7/c1-24(2)42-23-37-32-33(36-20-25-12-14-29(15-13-25)28-6-4-3-5-7-28)39-35(40-34(32)42)38-30-16-18-31(19-17-30)41(21-26-8-9-26)22-27-10-11-27;1-21(2)38-20-34-28-29(33-19-23-10-12-25(13-11-23)24-6-4-3-5-7-24)36-31(37-30(28)38)35-27-16-14-26(15-17-27)32-18-22-8-9-22/h3-7,12-15,23-24,26-27,30-31H,8-11,16-22H2,1-2H3,(H2,36,38,39,40);3-7,10-13,20-22,26-27,32H,8-9,14-19H2,1-2H3,(H2,33,35,36,37).
What are the key properties of 2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 1073.50 g/mol, XLogP of 13.94, 22 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 161116734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).