(3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol

C22H30N6O2 — CID 170995107

IUPAC(3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@]3(O)CCNC[C@@H]3O)nc12
InChIInChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyOVDMCYNLHNMECD-AVRDEDQJSA-N
MW410.52 g/mol
LogP1.96
Rot. Bonds7

About (3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol

(3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol (PubChem CID 170995107) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
PubChem CID170995107
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name(3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@]3(O)CCNC[C@@H]3O)nc12
InChIInChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m0/s1
InChIKeyOVDMCYNLHNMECD-AVRDEDQJSA-N
XLogP1.96
TPSA106.74 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol?
The IUPAC name of (3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol (CID 170995107) is (3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol?
The canonical SMILES for (3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol is CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@]3(O)CCNC[C@@H]3O)nc12.
What is the InChIKey of (3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol?
The InChIKey is OVDMCYNLHNMECD-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-15(2)17-12-26-28-20(24-11-16-6-4-3-5-7-16)10-19(27-21(17)28)25-14-22(30)8-9-23-13-18(22)29/h3-7,10,12,15,18,23-24,29-30H,8-9,11,13-14H2,1-2H3,(H,25,27)/t18-,22-/m0/s1.
What are the key properties of (3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol?
(3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol has a molecular weight of 410.52 g/mol, XLogP of 1.96, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol is sourced from PubChem (CID 170995107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).