N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

C19H27N5O — CID 128968652

IUPACN-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)C1CCCN(Cc2ccn(C)c2)CC1
InChIInChI=1S/C19H27N5O/c1-16(25)24(14-18-10-20-15-21-11-18)19-4-3-7-23(9-6-19)13-17-5-8-22(2)12-17/h5,8,10-12,15,19H,3-4,6-7,9,13-14H2,1-2H3
InChIKeyAMIWEPLVJRFIAK-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.22
Rot. Bonds5

About N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide

N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (PubChem CID 128968652) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
PubChem CID128968652
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC NameN-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
SMILESCC(=O)N(Cc1cncnc1)C1CCCN(Cc2ccn(C)c2)CC1
InChIInChI=1S/C19H27N5O/c1-16(25)24(14-18-10-20-15-21-11-18)19-4-3-7-23(9-6-19)13-17-5-8-22(2)12-17/h5,8,10-12,15,19H,3-4,6-7,9,13-14H2,1-2H3
InChIKeyAMIWEPLVJRFIAK-UHFFFAOYSA-N
XLogP2.22
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(pyrimidin-5-ylmethyl)-N-[(4S)-1-(thiophen-3-ylmethyl)azepan-4-yl]acetamide
CID 129336414
N-[(4S)-1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129339986
N-[(4R)-1-(pyrazolo[1,5-a]pyridin-3-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334325
N-[(4S)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129334958
N-[1-[(5-cyanofuran-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968447
N-[(4R)-1-[(2-cyclopropyl-1,3-thiazol-5-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129338768
N-[(4R)-1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129330149
N-[1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129007698
N-[1-(1H-indol-4-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128967223
N-[(4S)-1-(1H-indol-7-ylmethyl)azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 129331003
N-[1-[(5-cyano-2-fluorophenyl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968069
1-[(1-methylpyrrol-3-yl)methyl]piperidine-4-carboxylic acid
CID 82473036

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The IUPAC name of N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide (CID 128968652) is N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide.
What is the SMILES notation for N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The canonical SMILES for N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is CC(=O)N(Cc1cncnc1)C1CCCN(Cc2ccn(C)c2)CC1.
What is the InChIKey of N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
The InChIKey is AMIWEPLVJRFIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-16(25)24(14-18-10-20-15-21-11-18)19-4-3-7-23(9-6-19)13-17-5-8-22(2)12-17/h5,8,10-12,15,19H,3-4,6-7,9,13-14H2,1-2H3.
What are the key properties of N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide?
N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide has a molecular weight of 341.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide is sourced from PubChem (CID 128968652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).