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

C20H31N7 — CID 95870165

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

3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine (PubChem CID 95870165) has the molecular formula C20H31N7 and a molecular weight of 369.52 g/mol. Its IUPAC name is 3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine
• PubChem CID: 95870165
• Molecular Formula: C20H31N7
• Molecular Weight: 369.52 g/mol
• Exact Mass: 369.26
• IUPAC Name: 3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine
• SMILES: Cn1c(CN2CCCCC2)nnc1[C@H]1CCCN(Cc2cccnc2N)C1
• InChI: InChI=1S/C20H31N7/c1-25-18(15-26-10-3-2-4-11-26)23-24-20(25)17-8-6-12-27(14-17)13-16-7-5-9-22-19(16)21/h5,7,9,17H,2-4,6,8,10-15H2,1H3,(H2,21,22)/t17-/m0/s1
• InChIKey: UGXJTCUPUSMTQR-KRWDZBQOSA-N
• XLogP: 2.16
• TPSA: 76.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	369.52
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine?

The IUPAC name of 3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine (CID 95870165) is 3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine.

What is the SMILES notation for 3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine?

The canonical SMILES for 3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine is Cn1c(CN2CCCCC2)nnc1[C@H]1CCCN(Cc2cccnc2N)C1.

What is the InChIKey of 3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine?

The InChIKey is UGXJTCUPUSMTQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N7/c1-25-18(15-26-10-3-2-4-11-26)23-24-20(25)17-8-6-12-27(14-17)13-16-7-5-9-22-19(16)21/h5,7,9,17H,2-4,6,8,10-15H2,1H3,(H2,21,22)/t17-/m0/s1.

What are the key properties of 3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine?

3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine has a molecular weight of 369.52 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 95870165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).