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

C16H21N9 — CID 97195480

IUPAC2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1c(Cn2cccn2)nnc1[C@H]1CCCN(c2nccc(N)n2)C1
InChIInChI=1S/C16H21N9/c1-23-14(11-25-9-3-6-19-25)21-22-15(23)12-4-2-8-24(10-12)16-18-7-5-13(17)20-16/h3,5-7,9,12H,2,4,8,10-11H2,1H3,(H2,17,18,20)/t12-/m0/s1
InChIKeyONUYGVMSMJNFAM-LBPRGKRZSA-N
MW339.41 g/mol
LogP0.82
Rot. Bonds4

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

2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 97195480) has the molecular formula C16H21N9 and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID97195480
Molecular FormulaC16H21N9
Molecular Weight339.41 g/mol
Exact Mass339.19
IUPAC Name2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1c(Cn2cccn2)nnc1[C@H]1CCCN(c2nccc(N)n2)C1
InChIInChI=1S/C16H21N9/c1-23-14(11-25-9-3-6-19-25)21-22-15(23)12-4-2-8-24(10-12)16-18-7-5-13(17)20-16/h3,5-7,9,12H,2,4,8,10-11H2,1H3,(H2,17,18,20)/t12-/m0/s1
InChIKeyONUYGVMSMJNFAM-LBPRGKRZSA-N
XLogP0.82
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(3S)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 95895687
2-[4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 72847894
(2-amino-4-pyridinyl)-[(3R)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97198778
4-ethyl-2-methyl-6-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 97210192
2-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 72841662
2-[3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidine
CID 70756476
[2-[3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-1,3-thiazol-4-yl]methanol
CID 72844723
N-methyl-2-[(3S)-3-[4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
CID 97198009
1-[[4-methyl-5-(1-pyrimidin-2-ylpiperidin-3-yl)-1,2,4-triazol-3-yl]methyl]piperidin-4-ol
CID 70740494
2-[(3R)-3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
CID 97285685
(2-hydroxyphenyl)-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97208763
3-ethyl-5-[[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97206414

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine (CID 97195480) is 2-[(3S)-3-[4-methyl-5-(pyrazol-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-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine is Cn1c(Cn2cccn2)nnc1[C@H]1CCCN(c2nccc(N)n2)C1.
What is the InChIKey of 2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is ONUYGVMSMJNFAM-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21N9/c1-23-14(11-25-9-3-6-19-25)21-22-15(23)12-4-2-8-24(10-12)16-18-7-5-13(17)20-16/h3,5-7,9,12H,2,4,8,10-11H2,1H3,(H2,17,18,20)/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 339.41 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 97195480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).