(3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

C22H28N6O — CID 138498691

IUPAC(3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESO[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccccc2)n2ncc(C3CC3)c2n1
InChIInChI=1S/C22H28N6O/c29-19-14-23-9-8-17(19)12-24-20-10-21(25-11-15-4-2-1-3-5-15)28-22(27-20)18(13-26-28)16-6-7-16/h1-5,10,13,16-17,19,23,25,29H,6-9,11-12,14H2,(H,24,27)/t17-,19+/m1/s1
InChIKeyATGAGBNTLIIJJW-MJGOQNOKSA-N
MW392.51 g/mol
LogP2.60
Rot. Bonds7

About (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

(3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (PubChem CID 138498691) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
PubChem CID138498691
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name(3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol
SMILESO[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccccc2)n2ncc(C3CC3)c2n1
InChIInChI=1S/C22H28N6O/c29-19-14-23-9-8-17(19)12-24-20-10-21(25-11-15-4-2-1-3-5-15)28-22(27-20)18(13-26-28)16-6-7-16/h1-5,10,13,16-17,19,23,25,29H,6-9,11-12,14H2,(H,24,27)/t17-,19+/m1/s1
InChIKeyATGAGBNTLIIJJW-MJGOQNOKSA-N
XLogP2.60
TPSA86.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol (CID 138498691) is (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is O[C@H]1CNCC[C@@H]1CNc1cc(NCc2ccccc2)n2ncc(C3CC3)c2n1.
What is the InChIKey of (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
The InChIKey is ATGAGBNTLIIJJW-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H28N6O/c29-19-14-23-9-8-17(19)12-24-20-10-21(25-11-15-4-2-1-3-5-15)28-22(27-20)18(13-26-28)16-6-7-16/h1-5,10,13,16-17,19,23,25,29H,6-9,11-12,14H2,(H,24,27)/t17-,19+/m1/s1.
What are the key properties of (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol?
(3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol has a molecular weight of 392.51 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[[7-(benzylamino)-3-cyclopropylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol is sourced from PubChem (CID 138498691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).