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

C20H25N7O — CID 169291438

IUPAC(3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1CNc1nccc(-c2ccn3ncc(C4CCC4)c3n2)n1
InChIInChI=1S/C20H25N7O/c28-18-12-21-7-4-14(18)10-23-20-22-8-5-16(26-20)17-6-9-27-19(25-17)15(11-24-27)13-2-1-3-13/h5-6,8-9,11,13-14,18,21,28H,1-4,7,10,12H2,(H,22,23,26)/t14-,18+/m0/s1
InChIKeyHYUPPQURXALDHW-KBXCAEBGSA-N
MW379.47 g/mol
LogP1.84
Rot. Bonds5

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

(3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol (PubChem CID 169291438) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is (3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol
PubChem CID169291438
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name(3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol
SMILESO[C@@H]1CNCC[C@H]1CNc1nccc(-c2ccn3ncc(C4CCC4)c3n2)n1
InChIInChI=1S/C20H25N7O/c28-18-12-21-7-4-14(18)10-23-20-22-8-5-16(26-20)17-6-9-27-19(25-17)15(11-24-27)13-2-1-3-13/h5-6,8-9,11,13-14,18,21,28H,1-4,7,10,12H2,(H,22,23,26)/t14-,18+/m0/s1
InChIKeyHYUPPQURXALDHW-KBXCAEBGSA-N
XLogP1.84
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.84
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-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol (CID 169291438) is (3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol is O[C@@H]1CNCC[C@H]1CNc1nccc(-c2ccn3ncc(C4CCC4)c3n2)n1.
What is the InChIKey of (3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol?
The InChIKey is HYUPPQURXALDHW-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H25N7O/c28-18-12-21-7-4-14(18)10-23-20-22-8-5-16(26-20)17-6-9-27-19(25-17)15(11-24-27)13-2-1-3-13/h5-6,8-9,11,13-14,18,21,28H,1-4,7,10,12H2,(H,22,23,26)/t14-,18+/m0/s1.
What are the key properties of (3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol?
(3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol has a molecular weight of 379.47 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[[4-(3-cyclobutylpyrazolo[1,5-a]pyrimidin-5-yl)pyrimidin-2-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 169291438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).