[4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone

C21H20N6OS — CID 172583403

IUPAC[4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc2cc(-c3nc(C4CC4)c4cc(C(=O)N5CCCC5)sc4n3)cnc2n1
InChIInChI=1S/C21H20N6OS/c1-26-11-14-8-13(10-22-18(14)25-26)19-23-17(12-4-5-12)15-9-16(29-20(15)24-19)21(28)27-6-2-3-7-27/h8-12H,2-7H2,1H3
InChIKeyPRHPPMJVCJCUEG-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.75
Rot. Bonds3

About [4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone

[4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone (PubChem CID 172583403) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is [4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
PubChem CID172583403
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name[4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc2cc(-c3nc(C4CC4)c4cc(C(=O)N5CCCC5)sc4n3)cnc2n1
InChIInChI=1S/C21H20N6OS/c1-26-11-14-8-13(10-22-18(14)25-26)19-23-17(12-4-5-12)15-9-16(29-20(15)24-19)21(28)27-6-2-3-7-27/h8-12H,2-7H2,1H3
InChIKeyPRHPPMJVCJCUEG-UHFFFAOYSA-N
XLogP3.75
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-cyclobutyl-[6-cyclopropyl-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542366
[(3S)-3-methoxypiperidin-1-yl]-[3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanone
CID 172583332
1-(2-methylpyrazolo[3,4-b]pyridin-5-yl)ethanone
CID 168803143
[3-(2-methylpyrazolo[3,4-b]pyridin-5-yl)quinoxalin-6-yl]-(1,4-oxazepan-4-yl)methanone
CID 172583210
methanol;2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-6-[3-(trifluoromethyl)cyclobutyl]thieno[2,3-d]pyrimidine
CID 172582355
[3-amino-5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-b]pyridin-2-yl]-morpholin-4-ylmethanone
CID 172583305
cyclobutyl-[2-[2-fluoro-4-(2-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-2-methylcyclopropyl]methanone
CID 178058175
3,3-dimethyl-1-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]cyclobutan-1-ol
CID 172542176
2-methyl-6-[2-(piperidine-1-carbonyl)thieno[2,3-b]pyridin-5-yl]isoquinolin-1-one
CID 172583548
10-methyl-5-(pyrrolidine-1-carbonyl)-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 866629
3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-2-(oxan-4-ylmethyl)thieno[2,3-b]pyridine
CID 172582482
[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-(oxan-4-yl)methanediol
CID 172582722

Frequently Asked Questions

What is the IUPAC name of [4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone (CID 172583403) is [4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone is Cn1cc2cc(-c3nc(C4CC4)c4cc(C(=O)N5CCCC5)sc4n3)cnc2n1.
What is the InChIKey of [4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is PRHPPMJVCJCUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-26-11-14-8-13(10-22-18(14)25-26)19-23-17(12-4-5-12)15-9-16(29-20(15)24-19)21(28)27-6-2-3-7-27/h8-12H,2-7H2,1H3.
What are the key properties of [4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone?
[4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 404.50 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyclopropyl-2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 172583403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).