N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide

C23H32N8O4S — CID 137317515

IUPACN-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC1CCC(Nc2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)CC1
InChIInChI=1S/C23H32N8O4S/c1-2-3-10-36(34,35)30-17-8-6-15(7-9-17)25-19-12-20(26-16-4-5-16)31-21(28-19)14(13-24-31)11-18-22(32)29-23(33)27-18/h11-13,15-17,25,30,32H,2-10H2,1H3,(H2,27,29,33)/b14-11+,26-20+
InChIKeySUEQHXAZSOHKBY-CVNSADNFSA-N
MW516.63 g/mol
LogP0.50
Rot. Bonds9

About N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide

N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide (PubChem CID 137317515) has the molecular formula C23H32N8O4S and a molecular weight of 516.63 g/mol. Its IUPAC name is N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide
PubChem CID137317515
Molecular FormulaC23H32N8O4S
Molecular Weight516.63 g/mol
Exact Mass516.23
IUPAC NameN-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NC1CCC(Nc2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)CC1
InChIInChI=1S/C23H32N8O4S/c1-2-3-10-36(34,35)30-17-8-6-15(7-9-17)25-19-12-20(26-16-4-5-16)31-21(28-19)14(13-24-31)11-18-22(32)29-23(33)27-18/h11-13,15-17,25,30,32H,2-10H2,1H3,(H2,27,29,33)/b14-11+,26-20+
InChIKeySUEQHXAZSOHKBY-CVNSADNFSA-N
XLogP0.50
TPSA169.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide?
The IUPAC name of N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide (CID 137317515) is N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide.
What is the SMILES notation for N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide?
The canonical SMILES for N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide is CCCCS(=O)(=O)NC1CCC(Nc2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)CC1.
What is the InChIKey of N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide?
The InChIKey is SUEQHXAZSOHKBY-CVNSADNFSA-N. The full InChI is InChI=1S/C23H32N8O4S/c1-2-3-10-36(34,35)30-17-8-6-15(7-9-17)25-19-12-20(26-16-4-5-16)31-21(28-19)14(13-24-31)11-18-22(32)29-23(33)27-18/h11-13,15-17,25,30,32H,2-10H2,1H3,(H2,27,29,33)/b14-11+,26-20+.
What are the key properties of N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide?
N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide has a molecular weight of 516.63 g/mol, XLogP of 0.50, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]butane-1-sulfonamide is sourced from PubChem (CID 137317515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).