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

C27H30N8O4S — CID 137304483

IUPAC4-[(E)-[7-cyclopropylimino-5-[5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESO=C(c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C27H30N8O4S/c36-25-20(31-27(38)32-25)12-16-14-28-35-23(29-17-3-4-17)13-19(30-24(16)35)21-5-6-22(40-21)26(37)34-9-7-33(8-10-34)15-18-2-1-11-39-18/h5-6,12-14,17-18,36H,1-4,7-11,15H2,(H2,31,32,38)/b16-12+,29-23+
InChIKeyPILAHBAKQQGUST-GAAGMLDASA-N
MW562.66 g/mol
LogP0.73
Rot. Bonds6

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

4-[(E)-[7-cyclopropylimino-5-[5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137304483) has the molecular formula C27H30N8O4S and a molecular weight of 562.66 g/mol. Its IUPAC name is 4-[(E)-[7-cyclopropylimino-5-[5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-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-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID137304483
Molecular FormulaC27H30N8O4S
Molecular Weight562.66 g/mol
Exact Mass562.21
IUPAC Name4-[(E)-[7-cyclopropylimino-5-[5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESO=C(c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C27H30N8O4S/c36-25-20(31-27(38)32-25)12-16-14-28-35-23(29-17-3-4-17)13-19(30-24(16)35)21-5-6-22(40-21)26(37)34-9-7-33(8-10-34)15-18-2-1-11-39-18/h5-6,12-14,17-18,36H,1-4,7-11,15H2,(H2,31,32,38)/b16-12+,29-23+
InChIKeyPILAHBAKQQGUST-GAAGMLDASA-N
XLogP0.73
TPSA144.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[7-cyclopropylimino-5-[5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-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-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 137304483) is 4-[(E)-[7-cyclopropylimino-5-[5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-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-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-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-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is O=C(c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of 4-[(E)-[7-cyclopropylimino-5-[5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The InChIKey is PILAHBAKQQGUST-GAAGMLDASA-N. The full InChI is InChI=1S/C27H30N8O4S/c36-25-20(31-27(38)32-25)12-16-14-28-35-23(29-17-3-4-17)13-19(30-24(16)35)21-5-6-22(40-21)26(37)34-9-7-33(8-10-34)15-18-2-1-11-39-18/h5-6,12-14,17-18,36H,1-4,7-11,15H2,(H2,31,32,38)/b16-12+,29-23+.
What are the key properties of 4-[(E)-[7-cyclopropylimino-5-[5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
4-[(E)-[7-cyclopropylimino-5-[5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 562.66 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[7-cyclopropylimino-5-[5-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidin-3-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137304483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).