(S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol

C20H21N5OS — CID 172542044

IUPAC(S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol
SMILESCN1CC[C@@H]([C@H](O)c2cc3ccc(-c4cnc5nn(C)cc5c4)nc3s2)C1
InChIInChI=1S/C20H21N5OS/c1-24-6-5-13(10-24)18(26)17-8-12-3-4-16(22-20(12)27-17)14-7-15-11-25(2)23-19(15)21-9-14/h3-4,7-9,11,13,18,26H,5-6,10H2,1-2H3/t13-,18+/m1/s1
InChIKeySLKVCEBLVABUMD-ACJLOTCBSA-N
MW379.49 g/mol
LogP3.23
Rot. Bonds3

About (S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol

(S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol (PubChem CID 172542044) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is (S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name(S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol
PubChem CID172542044
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name(S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol
SMILESCN1CC[C@@H]([C@H](O)c2cc3ccc(-c4cnc5nn(C)cc5c4)nc3s2)C1
InChIInChI=1S/C20H21N5OS/c1-24-6-5-13(10-24)18(26)17-8-12-3-4-16(22-20(12)27-17)14-7-15-11-25(2)23-19(15)21-9-14/h3-4,7-9,11,13,18,26H,5-6,10H2,1-2H3/t13-,18+/m1/s1
InChIKeySLKVCEBLVABUMD-ACJLOTCBSA-N
XLogP3.23
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(R)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanol
CID 172542038
(S)-(3-methoxycyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542099
(S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542122
(R)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[3-(trifluoromethyl)cyclobutyl]methanol
CID 172542089
deuterio-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542412
2-cyclobutyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine;methanol
CID 172582685
1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-4-(trifluoromethyl)pent-4-en-1-ol
CID 172582417
cyclobutyl-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(2-methylpyrazol-3-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542124
2-(2-methoxycyclobutyl)-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine
CID 172582490
(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol
CID 172542521
[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol
CID 172582722
(S)-cyclobutyl-[6-cyclopropyl-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542366

Frequently Asked Questions

What is the IUPAC name of (S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol?
The IUPAC name of (S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol (CID 172542044) is (S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol.
What is the SMILES notation for (S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol?
The canonical SMILES for (S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol is CN1CC[C@@H]([C@H](O)c2cc3ccc(-c4cnc5nn(C)cc5c4)nc3s2)C1.
What is the InChIKey of (S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol?
The InChIKey is SLKVCEBLVABUMD-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-24-6-5-13(10-24)18(26)17-8-12-3-4-16(22-20(12)27-17)14-7-15-11-25(2)23-19(15)21-9-14/h3-4,7-9,11,13,18,26H,5-6,10H2,1-2H3/t13-,18+/m1/s1.
What are the key properties of (S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol?
(S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol has a molecular weight of 379.49 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 172542044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).