5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine

C20H18F3N7S — CID 56941396

IUPAC5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3nc(N4CCCC4)sc23)n[nH]1
InChIInChI=1S/C20H18F3N7S/c1-11-10-14(29-28-11)24-16-15-17(27-19(31-15)30-8-2-3-9-30)26-18(25-16)20(22,23)12-4-6-13(21)7-5-12/h4-7,10H,2-3,8-9H2,1H3,(H2,24,25,26,28,29)
InChIKeyGFOWFBVWPRRWMN-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.74
Rot. Bonds5

About 5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine

5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine (PubChem CID 56941396) has the molecular formula C20H18F3N7S and a molecular weight of 445.47 g/mol. Its IUPAC name is 5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
PubChem CID56941396
Molecular FormulaC20H18F3N7S
Molecular Weight445.47 g/mol
Exact Mass445.13
IUPAC Name5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3nc(N4CCCC4)sc23)n[nH]1
InChIInChI=1S/C20H18F3N7S/c1-11-10-14(29-28-11)24-16-15-17(27-19(31-15)30-8-2-3-9-30)26-18(25-16)20(22,23)12-4-6-13(21)7-5-12/h4-7,10H,2-3,8-9H2,1H3,(H2,24,25,26,28,29)
InChIKeyGFOWFBVWPRRWMN-UHFFFAOYSA-N
XLogP4.74
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[difluoro-(4-fluorophenyl)methyl]-2-N-methyl-7-N-(5-methyl-1H-pyrazol-3-yl)-[1,3]thiazolo[4,5-d]pyrimidine-2,7-diamine
CID 56941545
2-[difluoro-(4-fluorophenyl)methyl]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 46893127
2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
CID 56928852
2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(3-pyrrolidin-1-ylpropyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58494467
[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 58494360
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(methylsulfonylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44622120
2-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-6-(3-morpholin-4-ylpropoxy)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58494441
1-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[1,2-a][1,3,5]triazin-6-yl]-2,2,2-trifluoroethanol
CID 87224504
N-[2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-6-yl]-2-(4,4-difluoropiperidin-1-yl)ethanesulfonamide
CID 58494456
5-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 68954806
2-[difluoro-(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]-N-(2-morpholin-4-ylethyl)pyrrolo[1,2-a][1,3,5]triazine-6-carboxamide
CID 66985008
6-(azepan-1-yl)-5-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 175880742

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine (CID 56941396) is 5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3nc(N4CCCC4)sc23)n[nH]1.
What is the InChIKey of 5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is GFOWFBVWPRRWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7S/c1-11-10-14(29-28-11)24-16-15-17(27-19(31-15)30-8-2-3-9-30)26-18(25-16)20(22,23)12-4-6-13(21)7-5-12/h4-7,10H,2-3,8-9H2,1H3,(H2,24,25,26,28,29).
What are the key properties of 5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine?
5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 445.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-(4-fluorophenyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 56941396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).