3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C22H19N7O4S — CID 59462362

IUPAC3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5oc(=O)n(C)c5c4)ncnc23)s1
InChIInChI=1S/C22H19N7O4S/c1-11(30)16-6-4-13(34-16)9-23-20-18-17(27-28-20)19(26-10-25-18)21(31)24-8-12-3-5-15-14(7-12)29(2)22(32)33-15/h3-7,10H,8-9H2,1-2H3,(H,24,31)(H2,23,27,28)
InChIKeyRKXQALXGCBKXQS-UHFFFAOYSA-N
MW477.51 g/mol
LogP2.60
Rot. Bonds7

About 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59462362) has the molecular formula C22H19N7O4S and a molecular weight of 477.51 g/mol. Its IUPAC name is 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59462362
Molecular FormulaC22H19N7O4S
Molecular Weight477.51 g/mol
Exact Mass477.12
IUPAC Name3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5oc(=O)n(C)c5c4)ncnc23)s1
InChIInChI=1S/C22H19N7O4S/c1-11(30)16-6-4-13(34-16)9-23-20-18-17(27-28-20)19(26-10-25-18)21(31)24-8-12-3-5-15-14(7-12)29(2)22(32)33-15/h3-7,10H,8-9H2,1-2H3,(H,24,31)(H2,23,27,28)
InChIKeyRKXQALXGCBKXQS-UHFFFAOYSA-N
XLogP2.60
TPSA147.80 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59462362) is 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is CC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5oc(=O)n(C)c5c4)ncnc23)s1.
What is the InChIKey of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is RKXQALXGCBKXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4S/c1-11(30)16-6-4-13(34-16)9-23-20-18-17(27-28-20)19(26-10-25-18)21(31)24-8-12-3-5-15-14(7-12)29(2)22(32)33-15/h3-7,10H,8-9H2,1-2H3,(H,24,31)(H2,23,27,28).
What are the key properties of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59462362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).