N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide

C20H34N6O — CID 53189374

IUPACN-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCNc1nccc(N2CCC(CC(=O)NCCN3CCCCCC3)CC2)n1
InChIInChI=1S/C20H34N6O/c1-21-20-23-9-6-18(24-20)26-13-7-17(8-14-26)16-19(27)22-10-15-25-11-4-2-3-5-12-25/h6,9,17H,2-5,7-8,10-16H2,1H3,(H,22,27)(H,21,23,24)
InChIKeyONIYPBLCVLUSMX-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.12
Rot. Bonds7

About N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide

N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide (PubChem CID 53189374) has the molecular formula C20H34N6O and a molecular weight of 374.53 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide
PubChem CID53189374
Molecular FormulaC20H34N6O
Molecular Weight374.53 g/mol
Exact Mass374.28
IUPAC NameN-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide
SMILESCNc1nccc(N2CCC(CC(=O)NCCN3CCCCCC3)CC2)n1
InChIInChI=1S/C20H34N6O/c1-21-20-23-9-6-18(24-20)26-13-7-17(8-14-26)16-19(27)22-10-15-25-11-4-2-3-5-12-25/h6,9,17H,2-5,7-8,10-16H2,1H3,(H,22,27)(H,21,23,24)
InChIKeyONIYPBLCVLUSMX-UHFFFAOYSA-N
XLogP2.12
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide (CID 53189374) is N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide is CNc1nccc(N2CCC(CC(=O)NCCN3CCCCCC3)CC2)n1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide?
The InChIKey is ONIYPBLCVLUSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6O/c1-21-20-23-9-6-18(24-20)26-13-7-17(8-14-26)16-19(27)22-10-15-25-11-4-2-3-5-12-25/h6,9,17H,2-5,7-8,10-16H2,1H3,(H,22,27)(H,21,23,24).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide?
N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide has a molecular weight of 374.53 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-2-[1-[2-(methylamino)pyrimidin-4-yl]piperidin-4-yl]acetamide is sourced from PubChem (CID 53189374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).