3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

C22H19N7O4S — CID 59463075

IUPAC3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)s1
InChIInChI=1S/C22H19N7O4S/c1-11(30)16-5-3-13(34-16)8-23-21-19-18(28-29-21)20(26-10-25-19)22(32)24-7-12-2-4-15-14(6-12)27-17(31)9-33-15/h2-6,10H,7-9H2,1H3,(H,24,32)(H,27,31)(H2,23,28,29)
InChIKeyYNBAHPDRKFPADE-UHFFFAOYSA-N
MW477.51 g/mol
LogP2.49
Rot. Bonds7

About 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide

3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (PubChem CID 59463075) 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-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
PubChem CID59463075
Molecular FormulaC22H19N7O4S
Molecular Weight477.51 g/mol
Exact Mass477.12
IUPAC Name3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
SMILESCC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)s1
InChIInChI=1S/C22H19N7O4S/c1-11(30)16-5-3-13(34-16)8-23-21-19-18(28-29-21)20(26-10-25-19)22(32)24-7-12-2-4-15-14(6-12)27-17(31)9-33-15/h2-6,10H,7-9H2,1H3,(H,24,32)(H,27,31)(H2,23,28,29)
InChIKeyYNBAHPDRKFPADE-UHFFFAOYSA-N
XLogP2.49
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide (CID 59463075) is 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is CC(=O)c1ccc(CNc2n[nH]c3c(C(=O)NCc4ccc5c(c4)NC(=O)CO5)ncnc23)s1.
What is the InChIKey of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
The InChIKey is YNBAHPDRKFPADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4S/c1-11(30)16-5-3-13(34-16)8-23-21-19-18(28-29-21)20(26-10-25-19)22(32)24-7-12-2-4-15-14(6-12)27-17(31)9-33-15/h2-6,10H,7-9H2,1H3,(H,24,32)(H,27,31)(H2,23,28,29).
What are the key properties of 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide?
3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide has a molecular weight of 477.51 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 59463075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).