N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

C25H25N5O2S — CID 55624938

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)NC1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C25H25N5O2S/c1-16-22(25(33-2)29-23(27-16)21-12-7-13-32-21)24(31)28-19-10-6-11-20-18(19)14-26-30(20)15-17-8-4-3-5-9-17/h3-5,7-9,12-14,19H,6,10-11,15H2,1-2H3,(H,28,31)
InChIKeyIJWRTOSSXXFXLP-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.82
Rot. Bonds6

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (PubChem CID 55624938) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
PubChem CID55624938
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide
SMILESCSc1nc(-c2ccco2)nc(C)c1C(=O)NC1CCCc2c1cnn2Cc1ccccc1
InChIInChI=1S/C25H25N5O2S/c1-16-22(25(33-2)29-23(27-16)21-12-7-13-32-21)24(31)28-19-10-6-11-20-18(19)14-26-30(20)15-17-8-4-3-5-9-17/h3-5,7-9,12-14,19H,6,10-11,15H2,1-2H3,(H,28,31)
InChIKeyIJWRTOSSXXFXLP-UHFFFAOYSA-N
XLogP4.82
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide (CID 55624938) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is CSc1nc(-c2ccco2)nc(C)c1C(=O)NC1CCCc2c1cnn2Cc1ccccc1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
The InChIKey is IJWRTOSSXXFXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-16-22(25(33-2)29-23(27-16)21-12-7-13-32-21)24(31)28-19-10-6-11-20-18(19)14-26-30(20)15-17-8-4-3-5-9-17/h3-5,7-9,12-14,19H,6,10-11,15H2,1-2H3,(H,28,31).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide has a molecular weight of 459.58 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(furan-2-yl)-4-methyl-6-methylsulfanylpyrimidine-5-carboxamide is sourced from PubChem (CID 55624938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).