(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine

C20H28FN5 — CID 129344227

IUPAC(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine
SMILESCN(Cc1nccc(N)n1)[C@H]1CCCN(CCc2ccccc2F)CC1
InChIInChI=1S/C20H28FN5/c1-25(15-20-23-11-8-19(22)24-20)17-6-4-12-26(14-10-17)13-9-16-5-2-3-7-18(16)21/h2-3,5,7-8,11,17H,4,6,9-10,12-15H2,1H3,(H2,22,23,24)/t17-/m0/s1
InChIKeyYVBBUVAVHYGDNK-KRWDZBQOSA-N
MW357.48 g/mol
LogP2.73
Rot. Bonds6

About (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine

(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine (PubChem CID 129344227) has the molecular formula C20H28FN5 and a molecular weight of 357.48 g/mol. Its IUPAC name is (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine.

Molecular Properties

Compound Name(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine
PubChem CID129344227
Molecular FormulaC20H28FN5
Molecular Weight357.48 g/mol
Exact Mass357.23
IUPAC Name(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine
SMILESCN(Cc1nccc(N)n1)[C@H]1CCCN(CCc2ccccc2F)CC1
InChIInChI=1S/C20H28FN5/c1-25(15-20-23-11-8-19(22)24-20)17-6-4-12-26(14-10-17)13-9-16-5-2-3-7-18(16)21/h2-3,5,7-8,11,17H,4,6,9-10,12-15H2,1H3,(H2,22,23,24)/t17-/m0/s1
InChIKeyYVBBUVAVHYGDNK-KRWDZBQOSA-N
XLogP2.73
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine?
The IUPAC name of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine (CID 129344227) is (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine.
What is the SMILES notation for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine?
The canonical SMILES for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine is CN(Cc1nccc(N)n1)[C@H]1CCCN(CCc2ccccc2F)CC1.
What is the InChIKey of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine?
The InChIKey is YVBBUVAVHYGDNK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H28FN5/c1-25(15-20-23-11-8-19(22)24-20)17-6-4-12-26(14-10-17)13-9-16-5-2-3-7-18(16)21/h2-3,5,7-8,11,17H,4,6,9-10,12-15H2,1H3,(H2,22,23,24)/t17-/m0/s1.
What are the key properties of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine?
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine has a molecular weight of 357.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine is sourced from PubChem (CID 129344227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).