N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine

C26H35N5 — CID 131925441

IUPACN-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
SMILESc1ccc(C23CN4CCN(CC(C4)C2NCc2cnc(C4CCCCC4)nc2)C3)cc1
InChIInChI=1S/C26H35N5/c1-3-7-21(8-4-1)25-28-14-20(15-29-25)13-27-24-22-16-30-11-12-31(17-22)19-26(24,18-30)23-9-5-2-6-10-23/h2,5-6,9-10,14-15,21-22,24,27H,1,3-4,7-8,11-13,16-19H2
InChIKeyALNKOFUSKFTOEP-UHFFFAOYSA-N
MW417.60 g/mol
LogP3.18
Rot. Bonds5

About N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine

N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine (PubChem CID 131925441) has the molecular formula C26H35N5 and a molecular weight of 417.60 g/mol. Its IUPAC name is N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine.

Molecular Properties

Compound NameN-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
PubChem CID131925441
Molecular FormulaC26H35N5
Molecular Weight417.60 g/mol
Exact Mass417.29
IUPAC NameN-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
SMILESc1ccc(C23CN4CCN(CC(C4)C2NCc2cnc(C4CCCCC4)nc2)C3)cc1
InChIInChI=1S/C26H35N5/c1-3-7-21(8-4-1)25-28-14-20(15-29-25)13-27-24-22-16-30-11-12-31(17-22)19-26(24,18-30)23-9-5-2-6-10-23/h2,5-6,9-10,14-15,21-22,24,27H,1,3-4,7-8,11-13,16-19H2
InChIKeyALNKOFUSKFTOEP-UHFFFAOYSA-N
XLogP3.18
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
CID 131914689
2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid
CID 131907966
4-[(2-cyclohexylpyrimidin-5-yl)methylamino]-1-phenylpyrrolidin-2-one
CID 56882134
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-3-ylacetamide
CID 131895417
2-phenoxy-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131946938
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
CID 134712367
4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid
CID 98842200
2-[4-(hydroxymethyl)phenyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131923030
N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
CID 126433835
3-(2-methylimidazol-1-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)propanamide
CID 131936378
1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea
CID 119063362

Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
The IUPAC name of N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine (CID 131925441) is N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine.
What is the SMILES notation for N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
The canonical SMILES for N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine is c1ccc(C23CN4CCN(CC(C4)C2NCc2cnc(C4CCCCC4)nc2)C3)cc1.
What is the InChIKey of N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
The InChIKey is ALNKOFUSKFTOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5/c1-3-7-21(8-4-1)25-28-14-20(15-29-25)13-27-24-22-16-30-11-12-31(17-22)19-26(24,18-30)23-9-5-2-6-10-23/h2,5-6,9-10,14-15,21-22,24,27H,1,3-4,7-8,11-13,16-19H2.
What are the key properties of N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine has a molecular weight of 417.60 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine is sourced from PubChem (CID 131925441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).