4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C19H16F3N9OS — CID 89438463

IUPAC4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2nncs2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C19H16F3N9OS/c1-18(17-29-25-8-33-17)10-12(23)26-14(27-13(10)28-16(18)32)11-9-4-2-6-24-15(9)31(30-11)7-3-5-19(20,21)22/h2,4,6,8H,3,5,7H2,1H3,(H3,23,26,27,28,32)
InChIKeyQINLPFPXLMGXSL-UHFFFAOYSA-N
MW475.46 g/mol
LogP2.92
Rot. Bonds5

About 4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 89438463) has the molecular formula C19H16F3N9OS and a molecular weight of 475.46 g/mol. Its IUPAC name is 4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID89438463
Molecular FormulaC19H16F3N9OS
Molecular Weight475.46 g/mol
Exact Mass475.12
IUPAC Name4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC1(c2nncs2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21
InChIInChI=1S/C19H16F3N9OS/c1-18(17-29-25-8-33-17)10-12(23)26-14(27-13(10)28-16(18)32)11-9-4-2-6-24-15(9)31(30-11)7-3-5-19(20,21)22/h2,4,6,8H,3,5,7H2,1H3,(H3,23,26,27,28,32)
InChIKeyQINLPFPXLMGXSL-UHFFFAOYSA-N
XLogP2.92
TPSA137.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

3-[1-(2,3-Difluoro-4-methylbenzyl)-6-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl]-7,7-dimethyl-5,7-dihydro-6H-pyrrolo[2,3-e][1,2,4]triazin-6-one
CID 117799224
US10030027, Example 84A
CID 129242461
US10030027, Example 108B
CID 129242666
US10030027, Example 78A
CID 129242711
US10030027, Example 87B
CID 129242747
US10030027, Example 246A
CID 129242764
US10030027, Example 241A
CID 129242860
US10030027, Example 240B
CID 129242898
US10030027, Example 252B
CID 129242904
US10030027, Example 149A
CID 129242911
US10030027, Example 77B
CID 129242991
US10030027, Example 79B
CID 129243028

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 89438463) is 4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2nncs2)C(=O)Nc2nc(-c3nn(CCCC(F)(F)F)c4ncccc34)nc(N)c21.
What is the InChIKey of 4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QINLPFPXLMGXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N9OS/c1-18(17-29-25-8-33-17)10-12(23)26-14(27-13(10)28-16(18)32)11-9-4-2-6-24-15(9)31(30-11)7-3-5-19(20,21)22/h2,4,6,8H,3,5,7H2,1H3,(H3,23,26,27,28,32).
What are the key properties of 4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 475.46 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-methyl-5-(1,3,4-thiadiazol-2-yl)-2-[1-(4,4,4-trifluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 89438463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).