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

C17H26N8O — CID 95873888

IUPAC2-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1c(CN2CCOCC2)nnc1[C@H]1CCCN(c2nccc(N)n2)C1
InChIInChI=1S/C17H26N8O/c1-23-15(12-24-7-9-26-10-8-24)21-22-16(23)13-3-2-6-25(11-13)17-19-5-4-14(18)20-17/h4-5,13H,2-3,6-12H2,1H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyGQPOAPQFSLNWCV-ZDUSSCGKSA-N
MW358.45 g/mol
LogP0.40
Rot. Bonds4

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

2-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 95873888) has the molecular formula C17H26N8O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
PubChem CID95873888
Molecular FormulaC17H26N8O
Molecular Weight358.45 g/mol
Exact Mass358.22
IUPAC Name2-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine
SMILESCn1c(CN2CCOCC2)nnc1[C@H]1CCCN(c2nccc(N)n2)C1
InChIInChI=1S/C17H26N8O/c1-23-15(12-24-7-9-26-10-8-24)21-22-16(23)13-3-2-6-25(11-13)17-19-5-4-14(18)20-17/h4-5,13H,2-3,6-12H2,1H3,(H2,18,19,20)/t13-/m0/s1
InChIKeyGQPOAPQFSLNWCV-ZDUSSCGKSA-N
XLogP0.40
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 2-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine (CID 95873888) is 2-[(3S)-3-[4-methyl-5-(morpholin-4-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-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 2-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine is Cn1c(CN2CCOCC2)nnc1[C@H]1CCCN(c2nccc(N)n2)C1.
What is the InChIKey of 2-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
The InChIKey is GQPOAPQFSLNWCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H26N8O/c1-23-15(12-24-7-9-26-10-8-24)21-22-16(23)13-3-2-6-25(11-13)17-19-5-4-14(18)20-17/h4-5,13H,2-3,6-12H2,1H3,(H2,18,19,20)/t13-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine?
2-[(3S)-3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 358.45 g/mol, XLogP of 0.40, 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-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 95873888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).