5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid

C19H19F2N5O4 — CID 134327043

IUPAC5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid
SMILESCN(Cc1cc(F)c(-c2ncc3c(cnn3C(=O)O)n2)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H19F2N5O4/c1-19(2,3)30-18(29)25(4)9-10-5-11(20)15(12(21)6-10)16-22-8-14-13(24-16)7-23-26(14)17(27)28/h5-8H,9H2,1-4H3,(H,27,28)
InChIKeyPZMZAJRODJTGHA-UHFFFAOYSA-N
MW419.39 g/mol
LogP3.66
Rot. Bonds3

About 5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid

5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid (PubChem CID 134327043) has the molecular formula C19H19F2N5O4 and a molecular weight of 419.39 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid.

Molecular Properties

Compound Name5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid
PubChem CID134327043
Molecular FormulaC19H19F2N5O4
Molecular Weight419.39 g/mol
Exact Mass419.14
IUPAC Name5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid
SMILESCN(Cc1cc(F)c(-c2ncc3c(cnn3C(=O)O)n2)c(F)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H19F2N5O4/c1-19(2,3)30-18(29)25(4)9-10-5-11(20)15(12(21)6-10)16-22-8-14-13(24-16)7-23-26(14)17(27)28/h5-8H,9H2,1-4H3,(H,27,28)
InChIKeyPZMZAJRODJTGHA-UHFFFAOYSA-N
XLogP3.66
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid?
The IUPAC name of 5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid (CID 134327043) is 5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid.
What is the SMILES notation for 5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid?
The canonical SMILES for 5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid is CN(Cc1cc(F)c(-c2ncc3c(cnn3C(=O)O)n2)c(F)c1)C(=O)OC(C)(C)C.
What is the InChIKey of 5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid?
The InChIKey is PZMZAJRODJTGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O4/c1-19(2,3)30-18(29)25(4)9-10-5-11(20)15(12(21)6-10)16-22-8-14-13(24-16)7-23-26(14)17(27)28/h5-8H,9H2,1-4H3,(H,27,28).
What are the key properties of 5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid?
5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid has a molecular weight of 419.39 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]pyrazolo[4,3-d]pyrimidine-1-carboxylic acid is sourced from PubChem (CID 134327043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).