(3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol

C16H19N7O — CID 169291399

IUPAC(3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1CNc1nccc(-c2ccn3nccc3n2)n1
InChIInChI=1S/C16H19N7O/c24-14-10-17-5-1-11(14)9-19-16-18-6-2-12(22-16)13-4-8-23-15(21-13)3-7-20-23/h2-4,6-8,11,14,17,24H,1,5,9-10H2,(H,18,19,22)/t11-,14+/m0/s1
InChIKeyIBBIWINYFYLDCW-SMDDNHRTSA-N
MW325.38 g/mol
LogP0.57
Rot. Bonds4

About (3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol

(3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol (PubChem CID 169291399) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is (3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol
PubChem CID169291399
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name(3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1CNc1nccc(-c2ccn3nccc3n2)n1
InChIInChI=1S/C16H19N7O/c24-14-10-17-5-1-11(14)9-19-16-18-6-2-12(22-16)13-4-8-23-15(21-13)3-7-20-23/h2-4,6-8,11,14,17,24H,1,5,9-10H2,(H,18,19,22)/t11-,14+/m0/s1
InChIKeyIBBIWINYFYLDCW-SMDDNHRTSA-N
XLogP0.57
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol (CID 169291399) is (3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol is O[C@@H]1CNCC[C@H]1CNc1nccc(-c2ccn3nccc3n2)n1.
What is the InChIKey of (3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol?
The InChIKey is IBBIWINYFYLDCW-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H19N7O/c24-14-10-17-5-1-11(14)9-19-16-18-6-2-12(22-16)13-4-8-23-15(21-13)3-7-20-23/h2-4,6-8,11,14,17,24H,1,5,9-10H2,(H,18,19,22)/t11-,14+/m0/s1.
What are the key properties of (3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol?
(3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol has a molecular weight of 325.38 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[(4-pyrazolo[1,5-a]pyrimidin-5-ylpyrimidin-2-yl)amino]methyl]piperidin-3-ol is sourced from PubChem (CID 169291399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).