5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide

C22H22N6O3S — CID 161458590

IUPAC5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N(C)OC)s3)nc12
InChIInChI=1S/C22H22N6O3S/c1-12-13(9-20(29)24-12)8-14-11-23-28-19(25-15-4-5-15)10-16(26-21(14)28)17-6-7-18(32-17)22(30)27(2)31-3/h6-8,10-11,15,25H,1,4-5,9H2,2-3H3,(H,24,29)/b13-8+
InChIKeyIIAGUYWXLLPEMY-MDWZMJQESA-N
MW450.52 g/mol
LogP3.08
Rot. Bonds6

About 5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide

5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide (PubChem CID 161458590) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide
PubChem CID161458590
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N(C)OC)s3)nc12
InChIInChI=1S/C22H22N6O3S/c1-12-13(9-20(29)24-12)8-14-11-23-28-19(25-15-4-5-15)10-16(26-21(14)28)17-6-7-18(32-17)22(30)27(2)31-3/h6-8,10-11,15,25H,1,4-5,9H2,2-3H3,(H,24,29)/b13-8+
InChIKeyIIAGUYWXLLPEMY-MDWZMJQESA-N
XLogP3.08
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide with MolForge

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Related Compounds

US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 229
CID 134539886
US10100058, Example 105
CID 134540034
US10100058, Example 225
CID 134540086
US10100058, Example 228
CID 134540119
1-Propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea
CID 11418298
1-isopropyl-N-(pyridin-2-yl)-6-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 36931909
N-[3-[5-methyl-3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]cyclopropanecarboxamide
CID 44430781
1-[3-[5-Methyl-3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-propan-2-ylurea
CID 44430784
N-isobutyl-3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 44590533
N-Butyl-3-[3-(2-thienylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]benzamide
CID 44590560

Frequently Asked Questions

What is the IUPAC name of 5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide (CID 161458590) is 5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(-c3ccc(C(=O)N(C)OC)s3)nc12.
What is the InChIKey of 5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide?
The InChIKey is IIAGUYWXLLPEMY-MDWZMJQESA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-12-13(9-20(29)24-12)8-14-11-23-28-19(25-15-4-5-15)10-16(26-21(14)28)17-6-7-18(32-17)22(30)27(2)31-3/h6-8,10-11,15,25H,1,4-5,9H2,2-3H3,(H,24,29)/b13-8+.
What are the key properties of 5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide?
5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 161458590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).