4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C64H57F3N16O7 — CID 159379530

IUPAC4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(-c3nn[nH]n3)c4C)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C#N)c4C)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F
InChIInChI=1S/C25H23FN8O2.C25H22FN5O2.C14H12FN3O3/c1-13-9-15(3-7-19(13)26)11-27-24(35)21-10-22(29-12-28-21)25(36)30-20-8-6-16-14(2)17(4-5-18(16)20)23-31-33-34-32-23;1-14-9-16(3-7-20(14)26)12-28-24(32)22-10-23(30-13-29-22)25(33)31-21-8-6-18-15(2)17(11-27)4-5-19(18)21;1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h3-5,7,9-10,12,20H,6,8,11H2,1-2H3,(H,27,35)(H,30,36)(H,31,32,33,34);3-5,7,9-10,13,21H,6,8,12H2,1-2H3,(H,28,32)(H,31,33);2-5,7H,6H2,1H3,(H,16,19)(H,20,21)/t20-;21-;/m00./s1
InChIKeyLKSORDLAULQSKR-HHQUOYSZSA-N
MW1219.26 g/mol
LogP7.76
Rot. Bonds15

About 4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 159379530) has the molecular formula C64H57F3N16O7 and a molecular weight of 1219.26 g/mol. Its IUPAC name is 4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

Compound Name4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
PubChem CID159379530
Molecular FormulaC64H57F3N16O7
Molecular Weight1219.26 g/mol
Exact Mass1218.45
IUPAC Name4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(-c3nn[nH]n3)c4C)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C#N)c4C)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F
InChIInChI=1S/C25H23FN8O2.C25H22FN5O2.C14H12FN3O3/c1-13-9-15(3-7-19(13)26)11-27-24(35)21-10-22(29-12-28-21)25(36)30-20-8-6-16-14(2)17(4-5-18(16)20)23-31-33-34-32-23;1-14-9-16(3-7-20(14)26)12-28-24(32)22-10-23(30-13-29-22)25(33)31-21-8-6-18-15(2)17(11-27)4-5-19(18)21;1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h3-5,7,9-10,12,20H,6,8,11H2,1-2H3,(H,27,35)(H,30,36)(H,31,32,33,34);3-5,7,9-10,13,21H,6,8,12H2,1-2H3,(H,28,32)(H,31,33);2-5,7H,6H2,1H3,(H,16,19)(H,20,21)/t20-;21-;/m00./s1
InChIKeyLKSORDLAULQSKR-HHQUOYSZSA-N
XLogP7.76
TPSA338.39 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001219.26
LogP ≤ 57.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 159379530) is 4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(-c3nn[nH]n3)c4C)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C#N)c4C)ncn2)ccc1F.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.
What is the InChIKey of 4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
The InChIKey is LKSORDLAULQSKR-HHQUOYSZSA-N. The full InChI is InChI=1S/C25H23FN8O2.C25H22FN5O2.C14H12FN3O3/c1-13-9-15(3-7-19(13)26)11-27-24(35)21-10-22(29-12-28-21)25(36)30-20-8-6-16-14(2)17(4-5-18(16)20)23-31-33-34-32-23;1-14-9-16(3-7-20(14)26)12-28-24(32)22-10-23(30-13-29-22)25(33)31-21-8-6-18-15(2)17(11-27)4-5-19(18)21;1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h3-5,7,9-10,12,20H,6,8,11H2,1-2H3,(H,27,35)(H,30,36)(H,31,32,33,34);3-5,7,9-10,13,21H,6,8,12H2,1-2H3,(H,28,32)(H,31,33);2-5,7H,6H2,1H3,(H,16,19)(H,20,21)/t20-;21-;/m00./s1.
What are the key properties of 4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?
4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 1219.26 g/mol, XLogP of 7.76, 15 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 159379530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).