(3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol

C20H25N7O — CID 70736952

IUPAC(3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESCc1nn(C)c2nc(-c3ccccn3)nc(N3C[C@H](O)[C@@H](N4CCCC4)C3)c12
InChIInChI=1S/C20H25N7O/c1-13-17-19(25(2)24-13)22-18(14-7-3-4-8-21-14)23-20(17)27-11-15(16(28)12-27)26-9-5-6-10-26/h3-4,7-8,15-16,28H,5-6,9-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyXEDGISMBQQWJDA-HOTGVXAUSA-N
MW379.47 g/mol
LogP1.38
Rot. Bonds3

About (3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol

(3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol (PubChem CID 70736952) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is (3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
PubChem CID70736952
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name(3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol
SMILESCc1nn(C)c2nc(-c3ccccn3)nc(N3C[C@H](O)[C@@H](N4CCCC4)C3)c12
InChIInChI=1S/C20H25N7O/c1-13-17-19(25(2)24-13)22-18(14-7-3-4-8-21-14)23-20(17)27-11-15(16(28)12-27)26-9-5-6-10-26/h3-4,7-8,15-16,28H,5-6,9-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyXEDGISMBQQWJDA-HOTGVXAUSA-N
XLogP1.38
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol (CID 70736952) is (3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol is Cc1nn(C)c2nc(-c3ccccn3)nc(N3C[C@H](O)[C@@H](N4CCCC4)C3)c12.
What is the InChIKey of (3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
The InChIKey is XEDGISMBQQWJDA-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H25N7O/c1-13-17-19(25(2)24-13)22-18(14-7-3-4-8-21-14)23-20(17)27-11-15(16(28)12-27)26-9-5-6-10-26/h3-4,7-8,15-16,28H,5-6,9-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol?
(3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol has a molecular weight of 379.47 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1,3-dimethyl-6-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)-4-pyrrolidin-1-ylpyrrolidin-3-ol is sourced from PubChem (CID 70736952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).