4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C24H26N8O3S — CID 137289957

IUPAC4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESC[C@@H]1CN(C(=O)c2cc(-c3c/c(=N\C4CC4)n4nc/c(=C\c5[nH]c(=O)[nH]c5O)c4n3)cs2)C[C@H](C)N1
InChIInChI=1S/C24H26N8O3S/c1-12-9-31(10-13(2)26-12)23(34)19-6-15(11-36-19)17-7-20(27-16-3-4-16)32-21(28-17)14(8-25-32)5-18-22(33)30-24(35)29-18/h5-8,11-13,16,26,33H,3-4,9-10H2,1-2H3,(H2,29,30,35)/b14-5+,27-20+/t12-,13+
InChIKeyXUOLQQFGZISUPX-USPVPSBASA-N
MW506.59 g/mol
LogP0.61
Rot. Bonds4

About 4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137289957) has the molecular formula C24H26N8O3S and a molecular weight of 506.59 g/mol. Its IUPAC name is 4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID137289957
Molecular FormulaC24H26N8O3S
Molecular Weight506.59 g/mol
Exact Mass506.18
IUPAC Name4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESC[C@@H]1CN(C(=O)c2cc(-c3c/c(=N\C4CC4)n4nc/c(=C\c5[nH]c(=O)[nH]c5O)c4n3)cs2)C[C@H](C)N1
InChIInChI=1S/C24H26N8O3S/c1-12-9-31(10-13(2)26-12)23(34)19-6-15(11-36-19)17-7-20(27-16-3-4-16)32-21(28-17)14(8-25-32)5-18-22(33)30-24(35)29-18/h5-8,11-13,16,26,33H,3-4,9-10H2,1-2H3,(H2,29,30,35)/b14-5+,27-20+/t12-,13+
InChIKeyXUOLQQFGZISUPX-USPVPSBASA-N
XLogP0.61
TPSA143.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-[(Z)-[7-cyclopropylimino-5-[5-(3-fluoroazetidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 136127844
4-[(Z)-[7-cyclopropylimino-5-[5-(4,4-difluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 136127883
5-[(3Z)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2-fluoroethyl)thiophene-2-carboxamide
CID 136127897
4-[(Z)-[7-cyclopropylimino-5-[5-[(3S)-3-fluoropyrrolidine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 136127988
5-[(3Z)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(3,3,3-trifluoropropyl)thiophene-2-carboxamide
CID 136128066
4-[(Z)-[7-cyclopropylimino-5-[5-[(3R)-3-fluoropyrrolidine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 136128109
5-[(3Z)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 136128119
4-[(Z)-[7-cyclopropylimino-5-[5-(3,3-difluoropyrrolidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 136483555
4-[(Z)-[7-cyclopropylimino-5-[5-(4-fluoropiperidine-1-carbonyl)thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 136483556
5-[(3Z)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-(4,4-difluoropiperidin-1-yl)ethyl]thiophene-2-carboxamide
CID 136483898
5-[(3Z)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-(2,2-difluoroethyl)thiophene-2-carboxamide
CID 136484175
5-[(3Z)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]-N-propan-2-ylthiophene-2-carboxamide
CID 136127840

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 137289957) is 4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is C[C@@H]1CN(C(=O)c2cc(-c3c/c(=N\C4CC4)n4nc/c(=C\c5[nH]c(=O)[nH]c5O)c4n3)cs2)C[C@H](C)N1.
What is the InChIKey of 4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The InChIKey is XUOLQQFGZISUPX-USPVPSBASA-N. The full InChI is InChI=1S/C24H26N8O3S/c1-12-9-31(10-13(2)26-12)23(34)19-6-15(11-36-19)17-7-20(27-16-3-4-16)32-21(28-17)14(8-25-32)5-18-22(33)30-24(35)29-18/h5-8,11-13,16,26,33H,3-4,9-10H2,1-2H3,(H2,29,30,35)/b14-5+,27-20+/t12-,13+.
What are the key properties of 4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 506.59 g/mol, XLogP of 0.61, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[7-cyclopropylimino-5-[5-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137289957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).