2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine

C17H26N8 — CID 95895687

IUPAC2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1c(CN2CCCC2)nnc1[C@H]1CCCN(c2nccc(N)n2)C1
InChIInChI=1S/C17H26N8/c1-23-15(12-24-8-2-3-9-24)21-22-16(23)13-5-4-10-25(11-13)17-19-7-6-14(18)20-17/h6-7,13H,2-5,8-12H2,1H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyAXOWBOBTAJLSDI-ZDUSSCGKSA-N
MW342.45 g/mol
LogP1.17
Rot. Bonds4

About 2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine

2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 95895687) has the molecular formula C17H26N8 and a molecular weight of 342.45 g/mol. Its IUPAC name is 2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID95895687
Molecular FormulaC17H26N8
Molecular Weight342.45 g/mol
Exact Mass342.23
IUPAC Name2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1c(CN2CCCC2)nnc1[C@H]1CCCN(c2nccc(N)n2)C1
InChIInChI=1S/C17H26N8/c1-23-15(12-24-8-2-3-9-24)21-22-16(23)13-5-4-10-25(11-13)17-19-7-6-14(18)20-17/h6-7,13H,2-5,8-12H2,1H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyAXOWBOBTAJLSDI-ZDUSSCGKSA-N
XLogP1.17
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 97195480
2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 70756476
4-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 95874854
1-[[4-methyl-5-(1-pyrimidin-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70740494
5-methoxy-2-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 70711406
2-methyl-3-[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrazine
CID 95868132
N,N-dimethyl-2-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 72888584
5-fluoro-2-[(3R)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
CID 95873641
3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine
CID 95870165
4-ethyl-6-[3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 70724784
1-ethyl-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
CID 70786765
4-[[4-methyl-5-[(3S)-1-(2-methylpyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 95896019

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine (CID 95895687) is 2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine is Cn1c(CN2CCCC2)nnc1[C@H]1CCCN(c2nccc(N)n2)C1.
What is the InChIKey of 2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is AXOWBOBTAJLSDI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N8/c1-23-15(12-24-8-2-3-9-24)21-22-16(23)13-5-4-10-25(11-13)17-19-7-6-14(18)20-17/h6-7,13H,2-5,8-12H2,1H3,(H2,18,19,20)/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 342.45 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 95895687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).