6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C27H26N8O2S — CID 143273439

About 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 143273439) has the molecular formula C27H26N8O2S and a molecular weight of 526.63 g/mol. Its IUPAC name is 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 143273439
• Molecular Formula: C27H26N8O2S
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.19
• IUPAC Name: 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: Cc1cc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc([C@H]6N=NNN6C)ccc54)ncn3)cc2s1
• InChI: InChI=1S/C27H26N8O2S/c1-15-9-18-4-3-16(10-24(18)38-15)13-28-26(36)22-12-23(30-14-29-22)27(37)31-21-8-6-17-11-19(5-7-20(17)21)25-32-33-34-35(25)2/h3-5,7,9-12,14,21,25H,6,8,13H2,1-2H3,(H,28,36)(H,31,37)(H,32,34)/t21-,25-/m0/s1
• InChIKey: KEXCTTONMYPMKX-OFVILXPXSA-N
• XLogP: 4.16
• TPSA: 123.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 143273439) is 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Cc1cc2ccc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5cc([C@H]6N=NNN6C)ccc54)ncn3)cc2s1.

What is the InChIKey of 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The InChIKey is KEXCTTONMYPMKX-OFVILXPXSA-N. The full InChI is InChI=1S/C27H26N8O2S/c1-15-9-18-4-3-16(10-24(18)38-15)13-28-26(36)22-12-23(30-14-29-22)27(37)31-21-8-6-17-11-19(5-7-20(17)21)25-32-33-34-35(25)2/h3-5,7,9-12,14,21,25H,6,8,13H2,1-2H3,(H,28,36)(H,31,37)(H,32,34)/t21-,25-/m0/s1.

What are the key properties of 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 526.63 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[(2-methyl-1-benzothiophen-6-yl)methyl]-4-N-[(1S)-5-[(5R)-1-methyl-2,5-dihydrotetrazol-5-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 143273439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).