(1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C29H24N8O5 — CID 89076842

About (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 89076842) has the molecular formula C29H24N8O5 and a molecular weight of 564.56 g/mol. Its IUPAC name is (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 89076842
• Molecular Formula: C29H24N8O5
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.19
• IUPAC Name: (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)N=C(NC#N)CO3)nc2ccnn12
• InChI: InChI=1S/C29H24N8O5/c1-15-17-5-6-20(19(17)4-3-18(15)29(40)41)36-28(39)23-11-22(35-26-8-9-33-37(23)26)27(38)31-12-16-2-7-24-21(10-16)34-25(13-42-24)32-14-30/h2-4,7-11,20H,5-6,12-13H2,1H3,(H,31,38)(H,32,34)(H,36,39)(H,40,41)/t20-/m0/s1
• InChIKey: HQZJLQOFJBAKGP-FQEVSTJZSA-N
• XLogP: 2.58
• TPSA: 183.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 89076842) is (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)N=C(NC#N)CO3)nc2ccnn12.

What is the InChIKey of (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is HQZJLQOFJBAKGP-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H24N8O5/c1-15-17-5-6-20(19(17)4-3-18(15)29(40)41)36-28(39)23-11-22(35-26-8-9-33-37(23)26)27(38)31-12-16-2-7-24-21(10-16)34-25(13-42-24)32-14-30/h2-4,7-11,20H,5-6,12-13H2,1H3,(H,31,38)(H,32,34)(H,36,39)(H,40,41)/t20-/m0/s1.

What are the key properties of (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 564.56 g/mol, XLogP of 2.58, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 89076842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).