N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide

C27H25N5O4S — CID 11605996

IUPACN-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(C2=NC(c3ccc(S(C)(=O)=O)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIInChI=1S/C27H25N5O4S/c1-16-24(27(33)30-20-8-13-23-19(14-20)15-28-32-23)25(17-6-11-22(12-7-17)37(3,34)35)31-26(29-16)18-4-9-21(36-2)10-5-18/h4-15,25H,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyFFUSGSSPPHCGPY-UHFFFAOYSA-N
MW515.60 g/mol
LogP3.98
Rot. Bonds6

About N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide

N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 11605996) has the molecular formula C27H25N5O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide
PubChem CID11605996
Molecular FormulaC27H25N5O4S
Molecular Weight515.60 g/mol
Exact Mass515.16
IUPAC NameN-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(C2=NC(c3ccc(S(C)(=O)=O)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1
InChIInChI=1S/C27H25N5O4S/c1-16-24(27(33)30-20-8-13-23-19(14-20)15-28-32-23)25(17-6-11-22(12-7-17)37(3,34)35)31-26(29-16)18-4-9-21(36-2)10-5-18/h4-15,25H,1-3H3,(H,28,32)(H,29,31)(H,30,33)
InChIKeyFFUSGSSPPHCGPY-UHFFFAOYSA-N
XLogP3.98
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide (CID 11605996) is N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide is COc1ccc(C2=NC(c3ccc(S(C)(=O)=O)cc3)C(C(=O)Nc3ccc4[nH]ncc4c3)=C(C)N2)cc1.
What is the InChIKey of N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is FFUSGSSPPHCGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4S/c1-16-24(27(33)30-20-8-13-23-19(14-20)15-28-32-23)25(17-6-11-22(12-7-17)37(3,34)35)31-26(29-16)18-4-9-21(36-2)10-5-18/h4-15,25H,1-3H3,(H,28,32)(H,29,31)(H,30,33).
What are the key properties of N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide?
N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 515.60 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indazol-5-yl)-2-(4-methoxyphenyl)-6-methyl-4-(4-methylsulfonylphenyl)-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 11605996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).