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

C22H21N7O3S — CID 137317600

IUPACN-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide
SMILESO=C(NC1CCC1)c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1
InChIInChI=1S/C22H21N7O3S/c30-20-15(27-22(32)28-20)8-11-10-23-29-18(24-13-4-5-13)9-14(26-19(11)29)16-6-7-17(33-16)21(31)25-12-2-1-3-12/h6-10,12-13,30H,1-5H2,(H,25,31)(H2,27,28,32)/b11-8+,24-18+
InChIKeyLPUBWUAETTUDNU-DQENYUKPSA-N
MW463.52 g/mol
LogP1.07
Rot. Bonds5

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

N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 137317600) has the molecular formula C22H21N7O3S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID137317600
Molecular FormulaC22H21N7O3S
Molecular Weight463.52 g/mol
Exact Mass463.14
IUPAC NameN-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide
SMILESO=C(NC1CCC1)c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1
InChIInChI=1S/C22H21N7O3S/c30-20-15(27-22(32)28-20)8-11-10-23-29-18(24-13-4-5-13)9-14(26-19(11)29)16-6-7-17(33-16)21(31)25-12-2-1-3-12/h6-10,12-13,30H,1-5H2,(H,25,31)(H2,27,28,32)/b11-8+,24-18+
InChIKeyLPUBWUAETTUDNU-DQENYUKPSA-N
XLogP1.07
TPSA140.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide (CID 137317600) is N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide is O=C(NC1CCC1)c1ccc(-c2c/c(=N\C3CC3)n3nc/c(=C\c4[nH]c(=O)[nH]c4O)c3n2)s1.
What is the InChIKey of N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is LPUBWUAETTUDNU-DQENYUKPSA-N. The full InChI is InChI=1S/C22H21N7O3S/c30-20-15(27-22(32)28-20)8-11-10-23-29-18(24-13-4-5-13)9-14(26-19(11)29)16-6-7-17(33-16)21(31)25-12-2-1-3-12/h6-10,12-13,30H,1-5H2,(H,25,31)(H2,27,28,32)/b11-8+,24-18+.
What are the key properties of N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide?
N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-5-[(3E)-7-cyclopropylimino-3-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methylidene]pyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 137317600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).