3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide

C21H18ClFN6O2S — CID 59460596

IUPAC3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(CNc2nn(C)c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1
InChIInChI=1S/C21H18ClFN6O2S/c1-11(30)16-6-4-13(32-16)9-24-20-17-19(29(2)28-20)18(27-10-26-17)21(31)25-8-12-3-5-15(23)14(22)7-12/h3-7,10H,8-9H2,1-2H3,(H,24,28)(H,25,31)
InChIKeyRROUKEWGVOVRIQ-UHFFFAOYSA-N
MW472.93 g/mol
LogP3.96
Rot. Bonds7

About 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide

3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide (PubChem CID 59460596) has the molecular formula C21H18ClFN6O2S and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide
PubChem CID59460596
Molecular FormulaC21H18ClFN6O2S
Molecular Weight472.93 g/mol
Exact Mass472.09
IUPAC Name3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(CNc2nn(C)c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1
InChIInChI=1S/C21H18ClFN6O2S/c1-11(30)16-6-4-13(32-16)9-24-20-17-19(29(2)28-20)18(27-10-26-17)21(31)25-8-12-3-5-15(23)14(22)7-12/h3-7,10H,8-9H2,1-2H3,(H,24,28)(H,25,31)
InChIKeyRROUKEWGVOVRIQ-UHFFFAOYSA-N
XLogP3.96
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide (CID 59460596) is 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide is CC(=O)c1ccc(CNc2nn(C)c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1.
What is the InChIKey of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
The InChIKey is RROUKEWGVOVRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2S/c1-11(30)16-6-4-13(32-16)9-24-20-17-19(29(2)28-20)18(27-10-26-17)21(31)25-8-12-3-5-15(23)14(22)7-12/h3-7,10H,8-9H2,1-2H3,(H,24,28)(H,25,31).
What are the key properties of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide?
3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide has a molecular weight of 472.93 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-1-methylpyrazolo[4,5-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59460596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).