N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine

C34H59N9 — CID 121321917

IUPACN'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine
SMILESCCC1(NCCN(CCNc2nccc(N3CCCCCC3)n2)CCNC2CCCCC2)C=CC(N2CCCCCC2)=N1
InChIInChI=1S/C34H59N9/c1-2-34(18-16-32(40-34)43-25-12-5-6-13-26-43)38-22-29-41(27-20-35-30-14-8-7-9-15-30)28-21-37-33-36-19-17-31(39-33)42-23-10-3-4-11-24-42/h16-19,30,35,38H,2-15,20-29H2,1H3,(H,36,37,39)
InChIKeyKJLYQGFKLYXCFH-UHFFFAOYSA-N
MW593.91 g/mol
LogP5.03
Rot. Bonds14

About N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine

N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine (PubChem CID 121321917) has the molecular formula C34H59N9 and a molecular weight of 593.91 g/mol. Its IUPAC name is N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine
PubChem CID121321917
Molecular FormulaC34H59N9
Molecular Weight593.91 g/mol
Exact Mass593.49
IUPAC NameN'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine
SMILESCCC1(NCCN(CCNc2nccc(N3CCCCCC3)n2)CCNC2CCCCC2)C=CC(N2CCCCCC2)=N1
InChIInChI=1S/C34H59N9/c1-2-34(18-16-32(40-34)43-25-12-5-6-13-26-43)38-22-29-41(27-20-35-30-14-8-7-9-15-30)28-21-37-33-36-19-17-31(39-33)42-23-10-3-4-11-24-42/h16-19,30,35,38H,2-15,20-29H2,1H3,(H,36,37,39)
InChIKeyKJLYQGFKLYXCFH-UHFFFAOYSA-N
XLogP5.03
TPSA83.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.91
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-cyclohexyl-N'-methylethane-1,2-diamine
CID 90747007
1-[2-[2-(diethylamino)ethylamino]pyrimidin-4-yl]piperidin-3-ol
CID 50955286
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-(3-phenylpropyl)ethane-1,2-diamine
CID 66903731
N-[4-(2-ethylpiperidin-1-yl)pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 112887183
4-(2-methylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80835435
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-(furan-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 66903339
N-[4-(azepan-1-yl)pyrimidin-2-yl]-N'-methyl-N'-[(2-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 66903294
N-ethyl-4-(4-propan-2-ylazepan-1-yl)pyrimidin-2-amine
CID 80836906
4-(4,4-dimethylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80843521
4-(azepan-1-yl)-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112893866
N-[4-(2-ethylpiperidin-1-yl)pyrimidin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112887792
1-[4-[2-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 66903028

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine?
The IUPAC name of N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine (CID 121321917) is N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine.
What is the SMILES notation for N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine?
The canonical SMILES for N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine is CCC1(NCCN(CCNc2nccc(N3CCCCCC3)n2)CCNC2CCCCC2)C=CC(N2CCCCCC2)=N1.
What is the InChIKey of N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine?
The InChIKey is KJLYQGFKLYXCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N9/c1-2-34(18-16-32(40-34)43-25-12-5-6-13-26-43)38-22-29-41(27-20-35-30-14-8-7-9-15-30)28-21-37-33-36-19-17-31(39-33)42-23-10-3-4-11-24-42/h16-19,30,35,38H,2-15,20-29H2,1H3,(H,36,37,39).
What are the key properties of N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine?
N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine has a molecular weight of 593.91 g/mol, XLogP of 5.03, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(azepan-1-yl)-2-ethylpyrrol-2-yl]amino]ethyl]-N'-[2-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]ethyl]-N-cyclohexylethane-1,2-diamine is sourced from PubChem (CID 121321917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).