(3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol

C21H28N6O — CID 118329734

IUPAC(3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]3C[C@@H](O)CN3)nc12
InChIInChI=1S/C21H28N6O/c1-14(2)18-13-25-27-20(24-10-15-6-4-3-5-7-15)9-19(26-21(18)27)23-11-16-8-17(28)12-22-16/h3-7,9,13-14,16-17,22,24,28H,8,10-12H2,1-2H3,(H,23,26)/t16-,17+/m0/s1
InChIKeyGANCMNWNJFMYQC-DLBZAZTESA-N
MW380.50 g/mol
LogP2.60
Rot. Bonds7

About (3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol

(3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol (PubChem CID 118329734) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is (3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol
PubChem CID118329734
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name(3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol
SMILESCC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]3C[C@@H](O)CN3)nc12
InChIInChI=1S/C21H28N6O/c1-14(2)18-13-25-27-20(24-10-15-6-4-3-5-7-15)9-19(26-21(18)27)23-11-16-8-17(28)12-22-16/h3-7,9,13-14,16-17,22,24,28H,8,10-12H2,1-2H3,(H,23,26)/t16-,17+/m0/s1
InChIKeyGANCMNWNJFMYQC-DLBZAZTESA-N
XLogP2.60
TPSA86.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
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,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol (CID 118329734) is (3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol is CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@@H]3C[C@@H](O)CN3)nc12.
What is the InChIKey of (3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol?
The InChIKey is GANCMNWNJFMYQC-DLBZAZTESA-N. The full InChI is InChI=1S/C21H28N6O/c1-14(2)18-13-25-27-20(24-10-15-6-4-3-5-7-15)9-19(26-21(18)27)23-11-16-8-17(28)12-22-16/h3-7,9,13-14,16-17,22,24,28H,8,10-12H2,1-2H3,(H,23,26)/t16-,17+/m0/s1.
What are the key properties of (3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol?
(3R,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol has a molecular weight of 380.50 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,5S)-5-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 118329734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).