3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride

C20H16ClN7O4S — CID 161174840

IUPAC3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
SMILESCn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(N)n[nH]c34)cc21.O=C(Cl)c1ccsc1
InChIInChI=1S/C15H13N7O3.C5H3ClOS/c1-22-8-4-7(2-3-9(8)25-15(22)24)5-17-14(23)12-10-11(18-6-19-12)13(16)21-20-10;6-5(7)4-1-2-8-3-4/h2-4,6H,5H2,1H3,(H,17,23)(H3,16,20,21);1-3H
InChIKeyURQWSSNBXBLWSN-UHFFFAOYSA-N
MW485.91 g/mol
LogP2.44
Rot. Bonds4

About 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride

3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride (PubChem CID 161174840) has the molecular formula C20H16ClN7O4S and a molecular weight of 485.91 g/mol. Its IUPAC name is 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride.

Molecular Properties

Compound Name3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
PubChem CID161174840
Molecular FormulaC20H16ClN7O4S
Molecular Weight485.91 g/mol
Exact Mass485.07
IUPAC Name3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
SMILESCn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(N)n[nH]c34)cc21.O=C(Cl)c1ccsc1
InChIInChI=1S/C15H13N7O3.C5H3ClOS/c1-22-8-4-7(2-3-9(8)25-15(22)24)5-17-14(23)12-10-11(18-6-19-12)13(16)21-20-10;6-5(7)4-1-2-8-3-4/h2-4,6H,5H2,1H3,(H,17,23)(H3,16,20,21);1-3H
InChIKeyURQWSSNBXBLWSN-UHFFFAOYSA-N
XLogP2.44
TPSA161.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.91
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride with MolForge

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

Launch Full Analysis

Related Compounds

3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;3-chloro-4-fluorobenzoyl chloride
CID 161045231
4-[[[7-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-1H-pyrazolo[4,3-d]pyrimidin-3-yl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 91445560
3-amino-N-[(4-fluoro-3-methylphenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide
CID 70320577
3-(chloroamino)-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylpyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride
CID 160950216
7-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4,7-dicarboxamide
CID 59801959
3-chloro-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]propanamide
CID 115162534
7-(cyclohexylmethylamino)-5-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidine-4-carboxamide
CID 91349676
5-[(1S)-1-[[6-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]thiophene-2-carboxylic acid
CID 25002598
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 110774127
2-(2-methoxyphenoxy)-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]acetamide
CID 110786884
1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 110775584
N-benzyl-3-methyl-2-oxo-1,3-benzoxazole-5-carboxamide
CID 110683274

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride?
The IUPAC name of 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride (CID 161174840) is 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride.
What is the SMILES notation for 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride?
The canonical SMILES for 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride is Cn1c(=O)oc2ccc(CNC(=O)c3ncnc4c(N)n[nH]c34)cc21.O=C(Cl)c1ccsc1.
What is the InChIKey of 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride?
The InChIKey is URQWSSNBXBLWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N7O3.C5H3ClOS/c1-22-8-4-7(2-3-9(8)25-15(22)24)5-17-14(23)12-10-11(18-6-19-12)13(16)21-20-10;6-5(7)4-1-2-8-3-4/h2-4,6H,5H2,1H3,(H,17,23)(H3,16,20,21);1-3H.
What are the key properties of 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride?
3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride has a molecular weight of 485.91 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-1H-pyrazolo[4,3-d]pyrimidine-7-carboxamide;thiophene-3-carbonyl chloride is sourced from PubChem (CID 161174840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).