N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine

C23H33N7 — CID 167654262

IUPACN-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCNC1CCC(Cc2nc(Nc3cccc(CN)c3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C23H33N7/c1-15(2)30-14-26-21-22(27-19-6-4-5-17(11-19)13-24)28-20(29-23(21)30)12-16-7-9-18(25-3)10-8-16/h4-6,11,14-16,18,25H,7-10,12-13,24H2,1-3H3,(H,27,28,29)
InChIKeyLMKCKAPLZKLFOC-UHFFFAOYSA-N
MW407.57 g/mol
LogP3.93
Rot. Bonds7

About N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine

N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 167654262) has the molecular formula C23H33N7 and a molecular weight of 407.57 g/mol. Its IUPAC name is N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound NameN-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine
PubChem CID167654262
Molecular FormulaC23H33N7
Molecular Weight407.57 g/mol
Exact Mass407.28
IUPAC NameN-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCNC1CCC(Cc2nc(Nc3cccc(CN)c3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C23H33N7/c1-15(2)30-14-26-21-22(27-19-6-4-5-17(11-19)13-24)28-20(29-23(21)30)12-16-7-9-18(25-3)10-8-16/h4-6,11,14-16,18,25H,7-10,12-13,24H2,1-3H3,(H,27,28,29)
InChIKeyLMKCKAPLZKLFOC-UHFFFAOYSA-N
XLogP3.93
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine with MolForge

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Related Compounds

5-chloro-3-N-[2-[[(3S)-piperidin-3-yl]methyl]-9-propan-2-ylpurin-6-yl]benzene-1,3-diamine
CID 158749481
6-N-(3-chlorophenyl)-9-propan-2-ylpurine-2,6-diamine
CID 141182611
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
3-[3-(aminomethyl)anilino]-1-propan-2-ylpyrazin-2-one
CID 55243735
tert-butyl N-[[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]methyl]carbamate
CID 122596893
6-N-cyclopropyl-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117080255
N-(3-bromophenyl)-2-iodo-9-propan-2-ylpurin-6-amine
CID 10647526
2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
CID 71745026
2-iodo-N-phenyl-9-propan-2-ylpurin-6-amine
CID 11794083
2-N-ethyl-6-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117086621
4-(6-anilino-9-propan-2-ylpurin-2-yl)-N-cyclopropylbenzamide
CID 117082380
N-(3-chlorophenyl)-2-piperazin-1-yl-9-propan-2-ylpurin-6-amine
CID 10429330

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine (CID 167654262) is N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine is CNC1CCC(Cc2nc(Nc3cccc(CN)c3)c3ncn(C(C)C)c3n2)CC1.
What is the InChIKey of N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is LMKCKAPLZKLFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7/c1-15(2)30-14-26-21-22(27-19-6-4-5-17(11-19)13-24)28-20(29-23(21)30)12-16-7-9-18(25-3)10-8-16/h4-6,11,14-16,18,25H,7-10,12-13,24H2,1-3H3,(H,27,28,29).
What are the key properties of N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine?
N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 407.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)phenyl]-2-[[4-(methylamino)cyclohexyl]methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 167654262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).