(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine

C17H25N5S — CID 129339400

IUPAC(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine
SMILESCN(Cc1nccc(N)n1)[C@H]1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H25N5S/c1-21(13-17-19-8-6-16(18)20-17)14-4-2-9-22(10-7-14)12-15-5-3-11-23-15/h3,5-6,8,11,14H,2,4,7,9-10,12-13H2,1H3,(H2,18,19,20)/t14-/m0/s1
InChIKeyOOZOVIQNRIWIFZ-AWEZNQCLSA-N
MW331.49 g/mol
LogP2.61
Rot. Bonds5

About (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine

(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine (PubChem CID 129339400) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine.

Molecular Properties

Compound Name(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine
PubChem CID129339400
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine
SMILESCN(Cc1nccc(N)n1)[C@H]1CCCN(Cc2cccs2)CC1
InChIInChI=1S/C17H25N5S/c1-21(13-17-19-8-6-16(18)20-17)14-4-2-9-22(10-7-14)12-15-5-3-11-23-15/h3,5-6,8,11,14H,2,4,7,9-10,12-13H2,1H3,(H2,18,19,20)/t14-/m0/s1
InChIKeyOOZOVIQNRIWIFZ-AWEZNQCLSA-N
XLogP2.61
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine
CID 167969747
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine
CID 129338472
N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine
CID 128972759
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 129344227
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine
CID 129335843
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine
CID 129336846
N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine
CID 128993373
(4R)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(2-cyclopropylpyrimidin-4-yl)-N-methylazepan-4-amine
CID 129344106
2-N-methyl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 116796444
1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 129334243
(4R)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]-N-pyridin-2-ylazepane-1-carboxamide
CID 129343516
1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one
CID 167806967

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine?
The IUPAC name of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine (CID 129339400) is (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine.
What is the SMILES notation for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine?
The canonical SMILES for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine is CN(Cc1nccc(N)n1)[C@H]1CCCN(Cc2cccs2)CC1.
What is the InChIKey of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine?
The InChIKey is OOZOVIQNRIWIFZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N5S/c1-21(13-17-19-8-6-16(18)20-17)14-4-2-9-22(10-7-14)12-15-5-3-11-23-15/h3,5-6,8,11,14H,2,4,7,9-10,12-13H2,1H3,(H2,18,19,20)/t14-/m0/s1.
What are the key properties of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine?
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine has a molecular weight of 331.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine is sourced from PubChem (CID 129339400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).