5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid

C19H14ClFN6O3S — CID 59460591

IUPAC5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1
InChIInChI=1S/C19H14ClFN6O3S/c20-11-5-9(1-3-12(11)21)6-23-18(28)16-14-15(24-8-25-16)17(27-26-14)22-7-10-2-4-13(31-10)19(29)30/h1-5,8H,6-7H2,(H,23,28)(H,29,30)(H2,22,26,27)
InChIKeyJFKMBMQWMVXQIM-UHFFFAOYSA-N
MW460.88 g/mol
LogP3.45
Rot. Bonds7

About 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid

5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 59460591) has the molecular formula C19H14ClFN6O3S and a molecular weight of 460.88 g/mol. Its IUPAC name is 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID59460591
Molecular FormulaC19H14ClFN6O3S
Molecular Weight460.88 g/mol
Exact Mass460.05
IUPAC Name5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1
InChIInChI=1S/C19H14ClFN6O3S/c20-11-5-9(1-3-12(11)21)6-23-18(28)16-14-15(24-8-25-16)17(27-26-14)22-7-10-2-4-13(31-10)19(29)30/h1-5,8H,6-7H2,(H,23,28)(H,29,30)(H2,22,26,27)
InChIKeyJFKMBMQWMVXQIM-UHFFFAOYSA-N
XLogP3.45
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid (CID 59460591) is 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1.
What is the InChIKey of 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is JFKMBMQWMVXQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN6O3S/c20-11-5-9(1-3-12(11)21)6-23-18(28)16-14-15(24-8-25-16)17(27-26-14)22-7-10-2-4-13(31-10)19(29)30/h1-5,8H,6-7H2,(H,23,28)(H,29,30)(H2,22,26,27).
What are the key properties of 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 460.88 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59460591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).