1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine

C21H27FN6 — CID 97281987

IUPAC1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine
SMILESCN(Cc1nc2ncccn2n1)C[C@@H]1CCCN(CCc2ccccc2F)C1
InChIInChI=1S/C21H27FN6/c1-26(16-20-24-21-23-10-5-12-28(21)25-20)14-17-6-4-11-27(15-17)13-9-18-7-2-3-8-19(18)22/h2-3,5,7-8,10,12,17H,4,6,9,11,13-16H2,1H3/t17-/m0/s1
InChIKeyNCQNYNJNUWCELB-KRWDZBQOSA-N
MW382.49 g/mol
LogP2.65
Rot. Bonds7

About 1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine

1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine (PubChem CID 97281987) has the molecular formula C21H27FN6 and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine
PubChem CID97281987
Molecular FormulaC21H27FN6
Molecular Weight382.49 g/mol
Exact Mass382.23
IUPAC Name1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine
SMILESCN(Cc1nc2ncccn2n1)C[C@@H]1CCCN(CCc2ccccc2F)C1
InChIInChI=1S/C21H27FN6/c1-26(16-20-24-21-23-10-5-12-28(21)25-20)14-17-6-4-11-27(15-17)13-9-18-7-2-3-8-19(18)22/h2-3,5,7-8,10,12,17H,4,6,9,11,13-16H2,1H3/t17-/m0/s1
InChIKeyNCQNYNJNUWCELB-KRWDZBQOSA-N
XLogP2.65
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 42522169
N-benzyl-1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methylmethanamine
CID 23723586
1-[(3R)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(4-pyrimidin-2-yloxyphenyl)methyl]methanamine
CID 42383723
N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine
CID 135114283
1-[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-[[5-(methoxymethyl)furan-2-yl]methyl]-N-methylmethanamine
CID 45209714
N-[[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-3-pyridin-2-ylpropanamide
CID 25278684
2-[[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-5-methoxy-1H-pyridin-4-one
CID 72877232
2-[2-[3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]ethyl]pyridine
CID 56906648
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,2-dimethyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 72885850
N-[[1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 45234391
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-(quinolin-8-ylmethyl)methanamine
CID 45168179
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 129344227

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine?
The IUPAC name of 1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine (CID 97281987) is 1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine?
The canonical SMILES for 1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine is CN(Cc1nc2ncccn2n1)C[C@@H]1CCCN(CCc2ccccc2F)C1.
What is the InChIKey of 1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine?
The InChIKey is NCQNYNJNUWCELB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27FN6/c1-26(16-20-24-21-23-10-5-12-28(21)25-20)14-17-6-4-11-27(15-17)13-9-18-7-2-3-8-19(18)22/h2-3,5,7-8,10,12,17H,4,6,9,11,13-16H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine?
1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine has a molecular weight of 382.49 g/mol, XLogP of 2.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl]-N-methyl-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)methanamine is sourced from PubChem (CID 97281987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).