5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H20F2N6O2S — CID 4770875

IUPAC5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCc1cc2c(=O)n(NC(=O)c3cnn4c(C(F)F)cc(C5CC5)nc34)c(C)nc2s1
InChIInChI=1S/C21H20F2N6O2S/c1-3-4-12-7-13-20(32-12)25-10(2)28(21(13)31)27-19(30)14-9-24-29-16(17(22)23)8-15(11-5-6-11)26-18(14)29/h7-9,11,17H,3-6H2,1-2H3,(H,27,30)
InChIKeyIYHAKNKPTHXIJK-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.96
Rot. Bonds6

About 5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 4770875) has the molecular formula C21H20F2N6O2S and a molecular weight of 458.49 g/mol. Its IUPAC name is 5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID4770875
Molecular FormulaC21H20F2N6O2S
Molecular Weight458.49 g/mol
Exact Mass458.13
IUPAC Name5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCc1cc2c(=O)n(NC(=O)c3cnn4c(C(F)F)cc(C5CC5)nc34)c(C)nc2s1
InChIInChI=1S/C21H20F2N6O2S/c1-3-4-12-7-13-20(32-12)25-10(2)28(21(13)31)27-19(30)14-9-24-29-16(17(22)23)8-15(11-5-6-11)26-18(14)29/h7-9,11,17H,3-6H2,1-2H3,(H,27,30)
InChIKeyIYHAKNKPTHXIJK-UHFFFAOYSA-N
XLogP3.96
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 4770875) is 5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCc1cc2c(=O)n(NC(=O)c3cnn4c(C(F)F)cc(C5CC5)nc34)c(C)nc2s1.
What is the InChIKey of 5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is IYHAKNKPTHXIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O2S/c1-3-4-12-7-13-20(32-12)25-10(2)28(21(13)31)27-19(30)14-9-24-29-16(17(22)23)8-15(11-5-6-11)26-18(14)29/h7-9,11,17H,3-6H2,1-2H3,(H,27,30).
What are the key properties of 5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-7-(difluoromethyl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 4770875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).