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

C26H29N5 — CID 131914689

IUPAC1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
SMILESc1ccc(-c2ncc(CNC3C4CN5CCN(C4)CC3(c3ccccc3)C5)cn2)cc1
InChIInChI=1S/C26H29N5/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/h1-10,14-15,22,24,27H,11-13,16-19H2
InChIKeyMGJWIAQGJRMHFG-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.80
Rot. Bonds5

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

1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine (PubChem CID 131914689) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is 1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine.

Molecular Properties

Compound Name1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
PubChem CID131914689
Molecular FormulaC26H29N5
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC Name1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
SMILESc1ccc(-c2ncc(CNC3C4CN5CCN(C4)CC3(c3ccccc3)C5)cn2)cc1
InChIInChI=1S/C26H29N5/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/h1-10,14-15,22,24,27H,11-13,16-19H2
InChIKeyMGJWIAQGJRMHFG-UHFFFAOYSA-N
XLogP2.80
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-cyclohexylpyrimidin-5-yl)methyl]-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
CID 131925441
2-methoxy-5-[[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)amino]methyl]benzoic acid
CID 131907966
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-3-ylacetamide
CID 131895417
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-2-pyridin-4-ylacetamide
CID 131946986
4-[[(9R)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]amino]pyrimidine-5-carboxylic acid
CID 98842200
N-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine
CID 134712367
5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1,2-oxazole-3-carboxamide
CID 131900579
N-[2-[[(9S)-1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl]carbamoylamino]ethyl]acetamide
CID 126433835
N-(2-phenylpyrimidin-5-yl)-1-azabicyclo[3.2.1]octan-4-amine
CID 105364132
N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 131937778
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 1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
The IUPAC name of 1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine (CID 131914689) is 1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine.
What is the SMILES notation for 1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
The canonical SMILES for 1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine is c1ccc(-c2ncc(CNC3C4CN5CCN(C4)CC3(c3ccccc3)C5)cn2)cc1.
What is the InChIKey of 1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
The InChIKey is MGJWIAQGJRMHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5/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/h1-10,14-15,22,24,27H,11-13,16-19H2.
What are the key properties of 1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine?
1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine has a molecular weight of 411.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N-[(2-phenylpyrimidin-5-yl)methyl]-3,6-diazatricyclo[4.3.1.13,8]undecan-9-amine is sourced from PubChem (CID 131914689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).