7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

C87H79N21O14 — CID 91444317

About 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 91444317) has the molecular formula C87H79N21O14 and a molecular weight of 1642.72 g/mol. Its IUPAC name is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 91444317
• Molecular Formula: C87H79N21O14
• Molecular Weight: 1642.72 g/mol
• Exact Mass: 1641.61
• IUPAC Name: 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(/N=C(\N)NC#N)c2)nc2ccnn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)C(C)O3)nc2ccnn12
• InChI: InChI=1S/C29H27N9O3.C29H26N6O6.C29H26N6O5/c1-16-20(17(2)39)6-7-22-21(16)8-9-23(22)37-28(41)25-13-24(36-26-10-11-34-38(25)26)27(40)32-14-18-4-3-5-19(12-18)35-29(31)33-15-30;1-14-17-6-7-20(19(17)5-4-18(14)29(39)40)33-28(38)23-12-22(32-25-9-10-31-35(23)25)27(37)30-13-16-3-8-24-21(11-16)34-26(36)15(2)41-24;1-15-18(16(2)36)4-5-20-19(15)6-7-21(20)34-29(39)24-12-23(32-26-9-10-31-35(24)26)28(38)30-13-17-3-8-25-22(11-17)33-27(37)14-40-25/h3-7,10-13,23H,8-9,14H2,1-2H3,(H,32,40)(H,37,41)(H3,31,33,35);3-5,8-12,15,20H,6-7,13H2,1-2H3,(H,30,37)(H,33,38)(H,34,36)(H,39,40);3-5,8-12,21H,6-7,13-14H2,1-2H3,(H,30,38)(H,33,37)(H,34,39)/t23-;15?,20-;21-/m000/s1
• InChIKey: GMKRHJSHOAYZJY-QSXZLNLBSA-N
• XLogP: 8.33
• TPSA: 487.47 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1642.72
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 91444317) is 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid.

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

The canonical SMILES for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)CO3)nc2ccnn12.CC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2cccc(/N=C(\N)NC#N)c2)nc2ccnn12.Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc3c(c2)NC(=O)C(C)O3)nc2ccnn12.

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

The InChIKey is GMKRHJSHOAYZJY-QSXZLNLBSA-N. The full InChI is InChI=1S/C29H27N9O3.C29H26N6O6.C29H26N6O5/c1-16-20(17(2)39)6-7-22-21(16)8-9-23(22)37-28(41)25-13-24(36-26-10-11-34-38(25)26)27(40)32-14-18-4-3-5-19(12-18)35-29(31)33-15-30;1-14-17-6-7-20(19(17)5-4-18(14)29(39)40)33-28(38)23-12-22(32-25-9-10-31-35(23)25)27(37)30-13-16-3-8-24-21(11-16)34-26(36)15(2)41-24;1-15-18(16(2)36)4-5-20-19(15)6-7-21(20)34-29(39)24-12-23(32-26-9-10-31-35(24)26)28(38)30-13-17-3-8-25-22(11-17)33-27(37)14-40-25/h3-7,10-13,23H,8-9,14H2,1-2H3,(H,32,40)(H,37,41)(H3,31,33,35);3-5,8-12,15,20H,6-7,13H2,1-2H3,(H,30,37)(H,33,38)(H,34,36)(H,39,40);3-5,8-12,21H,6-7,13-14H2,1-2H3,(H,30,38)(H,33,37)(H,34,39)/t23-;15?,20-;21-/m000/s1.

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

7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 1642.72 g/mol, XLogP of 8.33, 19 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 91444317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).