N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide

C23H38N6O — CID 53188799

IUPACN-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESO=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCCN1CCCCCC1
InChIInChI=1S/C23H38N6O/c30-23(24-11-16-28-12-3-1-2-4-13-28)8-5-19-9-14-29(15-10-19)22-17-21(25-18-26-22)27-20-6-7-20/h17-20H,1-16H2,(H,24,30)(H,25,26,27)
InChIKeyZBNGUDHWTQBKAF-UHFFFAOYSA-N
MW414.60 g/mol
LogP3.04
Rot. Bonds9

About N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide

N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide (PubChem CID 53188799) has the molecular formula C23H38N6O and a molecular weight of 414.60 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
PubChem CID53188799
Molecular FormulaC23H38N6O
Molecular Weight414.60 g/mol
Exact Mass414.31
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESO=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCCN1CCCCCC1
InChIInChI=1S/C23H38N6O/c30-23(24-11-16-28-12-3-1-2-4-13-28)8-5-19-9-14-29(15-10-19)22-17-21(25-18-26-22)27-20-6-7-20/h17-20H,1-16H2,(H,24,30)(H,25,26,27)
InChIKeyZBNGUDHWTQBKAF-UHFFFAOYSA-N
XLogP3.04
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 53.04
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]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide (CID 53188799) is N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide is O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCCN1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The InChIKey is ZBNGUDHWTQBKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N6O/c30-23(24-11-16-28-12-3-1-2-4-13-28)8-5-19-9-14-29(15-10-19)22-17-21(25-18-26-22)27-20-6-7-20/h17-20H,1-16H2,(H,24,30)(H,25,26,27).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
N-[2-(azepan-1-yl)ethyl]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide has a molecular weight of 414.60 g/mol, XLogP of 3.04, 9 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]-3-[1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 53188799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).