(1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

C33H44N4 — CID 91172524

IUPAC(1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCc1cccc(CC)c1-c1nc(C)c(CCN[C@H]2CCCc3ccccc32)c(N2CCCCCC2)n1
InChIInChI=1S/C33H44N4/c1-4-25-15-12-16-26(5-2)31(25)32-35-24(3)28(33(36-32)37-22-10-6-7-11-23-37)20-21-34-30-19-13-17-27-14-8-9-18-29(27)30/h8-9,12,14-16,18,30,34H,4-7,10-11,13,17,19-23H2,1-3H3/t30-/m0/s1
InChIKeyKOPTUJMRSZOIBR-PMERELPUSA-N
MW496.74 g/mol
LogP7.17
Rot. Bonds8

About (1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine

(1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 91172524) has the molecular formula C33H44N4 and a molecular weight of 496.74 g/mol. Its IUPAC name is (1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name(1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID91172524
Molecular FormulaC33H44N4
Molecular Weight496.74 g/mol
Exact Mass496.36
IUPAC Name(1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESCCc1cccc(CC)c1-c1nc(C)c(CCN[C@H]2CCCc3ccccc32)c(N2CCCCCC2)n1
InChIInChI=1S/C33H44N4/c1-4-25-15-12-16-26(5-2)31(25)32-35-24(3)28(33(36-32)37-22-10-6-7-11-23-37)20-21-34-30-19-13-17-27-14-8-9-18-29(27)30/h8-9,12,14-16,18,30,34H,4-7,10-11,13,17,19-23H2,1-3H3/t30-/m0/s1
InChIKeyKOPTUJMRSZOIBR-PMERELPUSA-N
XLogP7.17
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[2-[2-(2,6-diethylphenyl)-4-(4-ethylpiperazin-1-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 91253952
(1S)-N-[2-[2-(2,6-diethylphenyl)-4-(2,2-dimethylmorpholin-4-yl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 91141761
(2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 91026196
(1R)-N-[[2-(2,6-diethylphenyl)-4-methyl-6-pyrazol-1-ylpyrimidin-5-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 66589600
N-[2-(2-chloro-4-methoxy-6-methylpyrimidin-5-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 87633226
N-[(2-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62391908
N-[2-[6-(2,6-diethylphenyl)-2,4-dimethyl-3-pyridinyl]ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 91375648
4-[[2-(2,6-diethylphenyl)-4-methyl-6-piperidin-1-ylpyrimidin-5-yl]methyl]-2,3-dihydropyrido[3,2-b][1,4]oxazine
CID 11712244
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43079139
N-[2-(1-methylpiperidin-4-yl)ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115717469
N'-(1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
CID 60888348
N-(2-pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43193645

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of (1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 91172524) is (1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for (1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for (1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is CCc1cccc(CC)c1-c1nc(C)c(CCN[C@H]2CCCc3ccccc32)c(N2CCCCCC2)n1.
What is the InChIKey of (1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is KOPTUJMRSZOIBR-PMERELPUSA-N. The full InChI is InChI=1S/C33H44N4/c1-4-25-15-12-16-26(5-2)31(25)32-35-24(3)28(33(36-32)37-22-10-6-7-11-23-37)20-21-34-30-19-13-17-27-14-8-9-18-29(27)30/h8-9,12,14-16,18,30,34H,4-7,10-11,13,17,19-23H2,1-3H3/t30-/m0/s1.
What are the key properties of (1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
(1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 496.74 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-[4-(azepan-1-yl)-2-(2,6-diethylphenyl)-6-methylpyrimidin-5-yl]ethyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 91172524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).