(1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C28H24N6O4S — CID 59461221

About (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59461221) has the molecular formula C28H24N6O4S and a molecular weight of 540.61 g/mol. Its IUPAC name is (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 59461221
• Molecular Formula: C28H24N6O4S
• Molecular Weight: 540.61 g/mol
• Exact Mass: 540.16
• IUPAC Name: (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)n4nccc4n3)ccc2s1
• InChI: InChI=1S/C28H24N6O4S/c1-14-17-6-7-20(19(17)5-4-18(14)28(37)38)33-27(36)23-12-22(32-25-9-10-30-34(23)25)26(35)29-13-16-3-8-24-21(11-16)31-15(2)39-24/h3-5,8-12,20H,6-7,13H2,1-2H3,(H,29,35)(H,33,36)(H,37,38)/t20-/m0/s1
• InChIKey: ZYNPNUHUPFEDDR-FQEVSTJZSA-N
• XLogP: 4.00
• TPSA: 138.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59461221) is (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1nc2cc(CNC(=O)c3cc(C(=O)N[C@H]4CCc5c4ccc(C(=O)O)c5C)n4nccc4n3)ccc2s1.

What is the InChIKey of (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is ZYNPNUHUPFEDDR-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24N6O4S/c1-14-17-6-7-20(19(17)5-4-18(14)28(37)38)33-27(36)23-12-22(32-25-9-10-30-34(23)25)26(35)29-13-16-3-8-24-21(11-16)31-15(2)39-24/h3-5,8-12,20H,6-7,13H2,1-2H3,(H,29,35)(H,33,36)(H,37,38)/t20-/m0/s1.

What are the key properties of (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 540.61 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-methyl-1-[[5-[(2-methyl-1,3-benzothiazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59461221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).