(1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C27H24N6O5 — CID 159013587

About (1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 159013587) has the molecular formula C27H24N6O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is (1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 159013587
• Molecular Formula: C27H24N6O5
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.18
• IUPAC Name: (1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1ncnc2c(NCc3ccc4c(c3)CC(=O)CO4)n[nH]c12
• InChI: InChI=1S/C27H24N6O5/c1-13-17-5-6-20(19(17)4-3-18(13)27(36)37)31-26(35)24-22-23(29-12-30-24)25(33-32-22)28-10-14-2-7-21-15(8-14)9-16(34)11-38-21/h2-4,7-8,12,20H,5-6,9-11H2,1H3,(H,31,35)(H,36,37)(H2,28,32,33)/t20-/m0/s1
• InChIKey: JSUMYJBJOUTICR-FQEVSTJZSA-N
• XLogP: 2.89
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 159013587) is (1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

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

The canonical SMILES for (1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1ncnc2c(NCc3ccc4c(c3)CC(=O)CO4)n[nH]c12.

What is the InChIKey of (1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is JSUMYJBJOUTICR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24N6O5/c1-13-17-5-6-20(19(17)4-3-18(13)27(36)37)31-26(35)24-22-23(29-12-30-24)25(33-32-22)28-10-14-2-7-21-15(8-14)9-16(34)11-38-21/h2-4,7-8,12,20H,5-6,9-11H2,1H3,(H,31,35)(H,36,37)(H2,28,32,33)/t20-/m0/s1.

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

(1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 512.53 g/mol, XLogP of 2.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-methyl-1-[[3-[(3-oxo-4H-chromen-6-yl)methylamino]-1H-pyrazolo[4,3-d]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 159013587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).