N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

C24H29N5OS — CID 55622470

IUPACN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NC2CCCc3c2cnn3Cc2ccccc2)c(C)n1
InChIInChI=1S/C24H29N5OS/c1-16-19(17(2)27-24(26-16)31-3)12-13-23(30)28-21-10-7-11-22-20(21)14-25-29(22)15-18-8-5-4-6-9-18/h4-6,8-9,14,21H,7,10-13,15H2,1-3H3,(H,28,30)
InChIKeyJVLGAJXVVNSBJN-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.19
Rot. Bonds7

About N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (PubChem CID 55622470) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
PubChem CID55622470
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC NameN-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NC2CCCc3c2cnn3Cc2ccccc2)c(C)n1
InChIInChI=1S/C24H29N5OS/c1-16-19(17(2)27-24(26-16)31-3)12-13-23(30)28-21-10-7-11-22-20(21)14-25-29(22)15-18-8-5-4-6-9-18/h4-6,8-9,14,21H,7,10-13,15H2,1-3H3,(H,28,30)
InChIKeyJVLGAJXVVNSBJN-UHFFFAOYSA-N
XLogP4.19
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The IUPAC name of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (CID 55622470) is N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.
What is the SMILES notation for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The canonical SMILES for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)NC2CCCc3c2cnn3Cc2ccccc2)c(C)n1.
What is the InChIKey of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The InChIKey is JVLGAJXVVNSBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-16-19(17(2)27-24(26-16)31-3)12-13-23(30)28-21-10-7-11-22-20(21)14-25-29(22)15-18-8-5-4-6-9-18/h4-6,8-9,14,21H,7,10-13,15H2,1-3H3,(H,28,30).
What are the key properties of N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide has a molecular weight of 435.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is sourced from PubChem (CID 55622470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).