1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone

C21H29N5O — CID 129334243

IUPAC1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCC[C@H](N(C)Cc2nccc(N)n2)CC1
InChIInChI=1S/C21H29N5O/c1-16-6-3-4-7-17(16)14-21(27)26-12-5-8-18(10-13-26)25(2)15-20-23-11-9-19(22)24-20/h3-4,6-7,9,11,18H,5,8,10,12-15H2,1-2H3,(H2,22,23,24)/t18-/m0/s1
InChIKeyGYXHXBMELQKDHA-SFHVURJKSA-N
MW367.50 g/mol
LogP2.42
Rot. Bonds5

About 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone

1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 129334243) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID129334243
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCC[C@H](N(C)Cc2nccc(N)n2)CC1
InChIInChI=1S/C21H29N5O/c1-16-6-3-4-7-17(16)14-21(27)26-12-5-8-18(10-13-26)25(2)15-20-23-11-9-19(22)24-20/h3-4,6-7,9,11,18H,5,8,10,12-15H2,1-2H3,(H2,22,23,24)/t18-/m0/s1
InChIKeyGYXHXBMELQKDHA-SFHVURJKSA-N
XLogP2.42
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone (CID 129334243) is 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CCC[C@H](N(C)Cc2nccc(N)n2)CC1.
What is the InChIKey of 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is GYXHXBMELQKDHA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5O/c1-16-6-3-4-7-17(16)14-21(27)26-12-5-8-18(10-13-26)25(2)15-20-23-11-9-19(22)24-20/h3-4,6-7,9,11,18H,5,8,10,12-15H2,1-2H3,(H2,22,23,24)/t18-/m0/s1.
What are the key properties of 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone?
1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 367.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 129334243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).