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

C17H14F3N7S — CID 56941545

IUPAC5-[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
SMILESCNc1nc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)c2s1
InChIInChI=1S/C17H14F3N7S/c1-8-7-11(27-26-8)22-13-12-14(25-16(21-2)28-12)24-15(23-13)17(19,20)9-3-5-10(18)6-4-9/h3-7H,1-2H3,(H3,21,22,23,24,25,26,27)
InChIKeyYICGKIPIHXDVOK-UHFFFAOYSA-N
MW405.41 g/mol
LogP4.18
Rot. Bonds5

About 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

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 (PubChem CID 56941545) has the molecular formula C17H14F3N7S and a molecular weight of 405.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID56941545
Molecular FormulaC17H14F3N7S
Molecular Weight405.41 g/mol
Exact Mass405.10
IUPAC Name5-[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
SMILESCNc1nc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)c2s1
InChIInChI=1S/C17H14F3N7S/c1-8-7-11(27-26-8)22-13-12-14(25-16(21-2)28-12)24-15(23-13)17(19,20)9-3-5-10(18)6-4-9/h3-7H,1-2H3,(H3,21,22,23,24,25,26,27)
InChIKeyYICGKIPIHXDVOK-UHFFFAOYSA-N
XLogP4.18
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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
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]-7-(ethoxymethyl)-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 46893127
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
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
2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazoline-7-carbonitrile
CID 56848632
[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
8-cyclopropyl-2-[difluoro-(5-fluoro-2-pyridinyl)methyl]-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 56848870
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
5-methyl-N-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-amine
CID 10657722
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
2-[difluoro-(4-fluorophenyl)methyl]-6-methyl-N-(1H-pyrazol-5-yl)thieno[2,3-d]pyrimidin-4-amine
CID 56928541

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc2nc(C(F)(F)c3ccc(F)cc3)nc(Nc3cc(C)[nH]n3)c2s1.
What is the InChIKey of 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?
The InChIKey is YICGKIPIHXDVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7S/c1-8-7-11(27-26-8)22-13-12-14(25-16(21-2)28-12)24-15(23-13)17(19,20)9-3-5-10(18)6-4-9/h3-7H,1-2H3,(H3,21,22,23,24,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 405.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56941545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).