(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine

C18H28N6 — CID 129338472

IUPAC(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine
SMILESCN(Cc1nccc(N)n1)[C@H]1CCCN(Cc2ccn(C)c2)CC1
InChIInChI=1S/C18H28N6/c1-22-10-6-15(12-22)13-24-9-3-4-16(7-11-24)23(2)14-18-20-8-5-17(19)21-18/h5-6,8,10,12,16H,3-4,7,9,11,13-14H2,1-2H3,(H2,19,20,21)/t16-/m0/s1
InChIKeyNDYMODRFIQTZCV-INIZCTEOSA-N
MW328.46 g/mol
LogP1.88
Rot. Bonds5

About (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine

(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine (PubChem CID 129338472) has the molecular formula C18H28N6 and a molecular weight of 328.46 g/mol. Its IUPAC name is (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine
PubChem CID129338472
Molecular FormulaC18H28N6
Molecular Weight328.46 g/mol
Exact Mass328.24
IUPAC Name(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine
SMILESCN(Cc1nccc(N)n1)[C@H]1CCCN(Cc2ccn(C)c2)CC1
InChIInChI=1S/C18H28N6/c1-22-10-6-15(12-22)13-24-9-3-4-16(7-11-24)23(2)14-18-20-8-5-17(19)21-18/h5-6,8,10,12,16H,3-4,7,9,11,13-14H2,1-2H3,(H2,19,20,21)/t16-/m0/s1
InChIKeyNDYMODRFIQTZCV-INIZCTEOSA-N
XLogP1.88
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine with MolForge

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Related Compounds

(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiophen-2-ylmethyl)azepan-4-amine
CID 129339400
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine
CID 129335843
N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-(thiadiazol-4-ylmethyl)azepan-4-amine
CID 167969747
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
(4R)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(2-cyclopropylpyrimidin-4-yl)-N-methylazepan-4-amine
CID 129344106
N-[(4-aminopyrimidin-2-yl)methyl]-1-(3-ethyl-1,2,4-thiadiazol-5-yl)-N-methylazepan-4-amine
CID 128993373
N-[1-[(1-methylpyrrol-3-yl)methyl]azepan-4-yl]-N-(pyrimidin-5-ylmethyl)acetamide
CID 128968652
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-(1,3-benzothiazol-2-yl)-N-methylazepan-4-amine
CID 129336846
1-[4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-3-(furan-3-yl)propan-1-one
CID 167806967
1-[(4S)-4-[(4-aminopyrimidin-2-yl)methyl-methylamino]azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 129334243
2-(piperidin-1-ylmethyl)pyrimidin-4-amine
CID 82278529

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine?
The IUPAC name of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine (CID 129338472) is (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine.
What is the SMILES notation for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine?
The canonical SMILES for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine is CN(Cc1nccc(N)n1)[C@H]1CCCN(Cc2ccn(C)c2)CC1.
What is the InChIKey of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine?
The InChIKey is NDYMODRFIQTZCV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N6/c1-22-10-6-15(12-22)13-24-9-3-4-16(7-11-24)23(2)14-18-20-8-5-17(19)21-18/h5-6,8,10,12,16H,3-4,7,9,11,13-14H2,1-2H3,(H2,19,20,21)/t16-/m0/s1.
What are the key properties of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine?
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine has a molecular weight of 328.46 g/mol, XLogP of 1.88, 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-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine is sourced from PubChem (CID 129338472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).