5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide

C24H26N8O3S — CID 137317335

IUPAC5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide
SMILESCN1CCC(N(C)C(=O)c2ccc(-c3c/c(=N\C4CC4)n4nc/c(=C\c5[nH]c(=O)[nH]c5O)c4n3)s2)C1
InChIInChI=1S/C24H26N8O3S/c1-30-8-7-15(12-30)31(2)23(34)19-6-5-18(36-19)16-10-20(26-14-3-4-14)32-21(27-16)13(11-25-32)9-17-22(33)29-24(35)28-17/h5-6,9-11,14-15,33H,3-4,7-8,12H2,1-2H3,(H2,28,29,35)/b13-9+,26-20+
InChIKeySSQGZOCVWCRHRU-WQJJNWGVSA-N
MW506.59 g/mol
LogP0.57
Rot. Bonds5

About 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide

5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide (PubChem CID 137317335) has the molecular formula C24H26N8O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide
PubChem CID137317335
Molecular FormulaC24H26N8O3S
Molecular Weight506.59 g/mol
Exact Mass506.18
IUPAC Name5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide
SMILESCN1CCC(N(C)C(=O)c2ccc(-c3c/c(=N\C4CC4)n4nc/c(=C\c5[nH]c(=O)[nH]c5O)c4n3)s2)C1
InChIInChI=1S/C24H26N8O3S/c1-30-8-7-15(12-30)31(2)23(34)19-6-5-18(36-19)16-10-20(26-14-3-4-14)32-21(27-16)13(11-25-32)9-17-22(33)29-24(35)28-17/h5-6,9-11,14-15,33H,3-4,7-8,12H2,1-2H3,(H2,28,29,35)/b13-9+,26-20+
InChIKeySSQGZOCVWCRHRU-WQJJNWGVSA-N
XLogP0.57
TPSA134.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide?
The IUPAC name of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide (CID 137317335) is 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide is CN1CCC(N(C)C(=O)c2ccc(-c3c/c(=N\C4CC4)n4nc/c(=C\c5[nH]c(=O)[nH]c5O)c4n3)s2)C1.
What is the InChIKey of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide?
The InChIKey is SSQGZOCVWCRHRU-WQJJNWGVSA-N. The full InChI is InChI=1S/C24H26N8O3S/c1-30-8-7-15(12-30)31(2)23(34)19-6-5-18(36-19)16-10-20(26-14-3-4-14)32-21(27-16)13(11-25-32)9-17-22(33)29-24(35)28-17/h5-6,9-11,14-15,33H,3-4,7-8,12H2,1-2H3,(H2,28,29,35)/b13-9+,26-20+.
What are the key properties of 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide?
5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide has a molecular weight of 506.59 g/mol, XLogP of 0.57, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)thiophene-2-carboxamide is sourced from PubChem (CID 137317335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).