(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine

C20H28FN5O — CID 129335843

IUPAC(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine
SMILESCOc1ccc(CN2CCC[C@H](N(C)Cc3nccc(N)n3)CC2)cc1F
InChIInChI=1S/C20H28FN5O/c1-25(14-20-23-9-7-19(22)24-20)16-4-3-10-26(11-8-16)13-15-5-6-18(27-2)17(21)12-15/h5-7,9,12,16H,3-4,8,10-11,13-14H2,1-2H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyJHBMVXHDJQTCSE-INIZCTEOSA-N
MW373.48 g/mol
LogP2.69
Rot. Bonds6

About (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine

(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine (PubChem CID 129335843) has the molecular formula C20H28FN5O and a molecular weight of 373.48 g/mol. Its IUPAC name is (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine.

Molecular Properties

Compound Name(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine
PubChem CID129335843
Molecular FormulaC20H28FN5O
Molecular Weight373.48 g/mol
Exact Mass373.23
IUPAC Name(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine
SMILESCOc1ccc(CN2CCC[C@H](N(C)Cc3nccc(N)n3)CC2)cc1F
InChIInChI=1S/C20H28FN5O/c1-25(14-20-23-9-7-19(22)24-20)16-4-3-10-26(11-8-16)13-15-5-6-18(27-2)17(21)12-15/h5-7,9,12,16H,3-4,8,10-11,13-14H2,1-2H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyJHBMVXHDJQTCSE-INIZCTEOSA-N
XLogP2.69
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine with MolForge

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Related Compounds

(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-N-methyl-1-[(1-methylpyrrol-3-yl)methyl]azepan-4-amine
CID 129338472
(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 97314808
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 129344227
N-[(4-aminopyrimidin-2-yl)methyl]-1-(1H-indol-7-ylmethyl)-N-methylazepan-4-amine
CID 128972759
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-N,5-dimethylpyrimidin-2-amine
CID 155974679
(4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
CID 99946945
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 47054672
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
2-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]oxyethanamine
CID 82692295
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]acetamide
CID 171334193
(3S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-1-(2-phenylethyl)piperidin-3-amine
CID 51635760

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine?
The IUPAC name of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine (CID 129335843) is (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine.
What is the SMILES notation for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine?
The canonical SMILES for (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine is COc1ccc(CN2CCC[C@H](N(C)Cc3nccc(N)n3)CC2)cc1F.
What is the InChIKey of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine?
The InChIKey is JHBMVXHDJQTCSE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28FN5O/c1-25(14-20-23-9-7-19(22)24-20)16-4-3-10-26(11-8-16)13-15-5-6-18(27-2)17(21)12-15/h5-7,9,12,16H,3-4,8,10-11,13-14H2,1-2H3,(H2,22,23,24)/t16-/m0/s1.
What are the key properties of (4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine?
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine has a molecular weight of 373.48 g/mol, XLogP of 2.69, 6 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]-1-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylazepan-4-amine is sourced from PubChem (CID 129335843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).