cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone

C17H26N4O2 — CID 96571256

IUPACcyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone
SMILESCOc1ccnc(N[C@H]2CCCCN(C(=O)C3CCCC3)C2)n1
InChIInChI=1S/C17H26N4O2/c1-23-15-9-10-18-17(20-15)19-14-8-4-5-11-21(12-14)16(22)13-6-2-3-7-13/h9-10,13-14H,2-8,11-12H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyORHQRHVOUOJHRH-AWEZNQCLSA-N
MW318.42 g/mol
LogP2.47
Rot. Bonds4

About cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone

cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone (PubChem CID 96571256) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone
PubChem CID96571256
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Namecyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone
SMILESCOc1ccnc(N[C@H]2CCCCN(C(=O)C3CCCC3)C2)n1
InChIInChI=1S/C17H26N4O2/c1-23-15-9-10-18-17(20-15)19-14-8-4-5-11-21(12-14)16(22)13-6-2-3-7-13/h9-10,13-14H,2-8,11-12H2,1H3,(H,18,19,20)/t14-/m0/s1
InChIKeyORHQRHVOUOJHRH-AWEZNQCLSA-N
XLogP2.47
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone?
The IUPAC name of cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone (CID 96571256) is cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone.
What is the SMILES notation for cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone?
The canonical SMILES for cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone is COc1ccnc(N[C@H]2CCCCN(C(=O)C3CCCC3)C2)n1.
What is the InChIKey of cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone?
The InChIKey is ORHQRHVOUOJHRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-23-15-9-10-18-17(20-15)19-14-8-4-5-11-21(12-14)16(22)13-6-2-3-7-13/h9-10,13-14H,2-8,11-12H2,1H3,(H,18,19,20)/t14-/m0/s1.
What are the key properties of cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone?
cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone has a molecular weight of 318.42 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[(3S)-3-[(4-methoxypyrimidin-2-yl)amino]azepan-1-yl]methanone is sourced from PubChem (CID 96571256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).