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

C33H31N7O6 — CID 59462619

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

(1S)-1-[[5-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 59462619) has the molecular formula C33H31N7O6 and a molecular weight of 621.65 g/mol. Its IUPAC name is (1S)-1-[[5-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]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-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 59462619
• Molecular Formula: C33H31N7O6
• Molecular Weight: 621.65 g/mol
• Exact Mass: 621.23
• IUPAC Name: (1S)-1-[[5-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]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)NCc2cccc(CNc3c(N(C)C)c(=O)c3=O)c2)nc2ccnn12
• InChI: InChI=1S/C33H31N7O6/c1-17-20-9-10-23(22(20)8-7-21(17)33(45)46)38-32(44)25-14-24(37-26-11-12-36-40(25)26)31(43)35-16-19-6-4-5-18(13-19)15-34-27-28(39(2)3)30(42)29(27)41/h4-8,11-14,23,34H,9-10,15-16H2,1-3H3,(H,35,43)(H,38,44)(H,45,46)/t23-/m0/s1
• InChIKey: AGTYHHMXWLUQRH-QHCPKHFHSA-N
• XLogP: 2.36
• TPSA: 175.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.65
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]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-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 59462619) is (1S)-1-[[5-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]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-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]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-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]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)NCc2cccc(CNc3c(N(C)C)c(=O)c3=O)c2)nc2ccnn12.

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

The InChIKey is AGTYHHMXWLUQRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H31N7O6/c1-17-20-9-10-23(22(20)8-7-21(17)33(45)46)38-32(44)25-14-24(37-26-11-12-36-40(25)26)31(43)35-16-19-6-4-5-18(13-19)15-34-27-28(39(2)3)30(42)29(27)41/h4-8,11-14,23,34H,9-10,15-16H2,1-3H3,(H,35,43)(H,38,44)(H,45,46)/t23-/m0/s1.

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

(1S)-1-[[5-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 621.65 g/mol, XLogP of 2.36, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[[5-[[3-[[[2-(dimethylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 59462619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).