(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol

C17H22N8O — CID 166355159

IUPAC(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol
SMILESCn1ncc2cc(CNC[C@H]3C[C@@H](O)CN3c3cc(N)ncn3)cnc21
InChIInChI=1S/C17H22N8O/c1-24-17-12(7-23-24)2-11(6-20-17)5-19-8-13-3-14(26)9-25(13)16-4-15(18)21-10-22-16/h2,4,6-7,10,13-14,19,26H,3,5,8-9H2,1H3,(H2,18,21,22)/t13-,14-/m1/s1
InChIKeyXXTFSTJMZBBWRG-ZIAGYGMSSA-N
MW354.42 g/mol
LogP0.07
Rot. Bonds5

About (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol

(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol (PubChem CID 166355159) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol
PubChem CID166355159
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol
SMILESCn1ncc2cc(CNC[C@H]3C[C@@H](O)CN3c3cc(N)ncn3)cnc21
InChIInChI=1S/C17H22N8O/c1-24-17-12(7-23-24)2-11(6-20-17)5-19-8-13-3-14(26)9-25(13)16-4-15(18)21-10-22-16/h2,4,6-7,10,13-14,19,26H,3,5,8-9H2,1H3,(H2,18,21,22)/t13-,14-/m1/s1
InChIKeyXXTFSTJMZBBWRG-ZIAGYGMSSA-N
XLogP0.07
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol (CID 166355159) is (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol is Cn1ncc2cc(CNC[C@H]3C[C@@H](O)CN3c3cc(N)ncn3)cnc21.
What is the InChIKey of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is XXTFSTJMZBBWRG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22N8O/c1-24-17-12(7-23-24)2-11(6-20-17)5-19-8-13-3-14(26)9-25(13)16-4-15(18)21-10-22-16/h2,4,6-7,10,13-14,19,26H,3,5,8-9H2,1H3,(H2,18,21,22)/t13-,14-/m1/s1.
What are the key properties of (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol?
(3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 354.42 g/mol, XLogP of 0.07, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-(6-aminopyrimidin-4-yl)-5-[[(1-methylpyrazolo[5,4-b]pyridin-5-yl)methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 166355159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).