tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide

C57H58N18O4 — CID 158423624

About tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide

tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide (PubChem CID 158423624) has the molecular formula C57H58N18O4 and a molecular weight of 1059.21 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
• PubChem CID: 158423624
• Molecular Formula: C57H58N18O4
• Molecular Weight: 1059.21 g/mol
• Exact Mass: 1058.49
• IUPAC Name: tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2ccc3c(cnn3C)c2)n1.Cc1nn(C)c2c(-c3cc(C#Cc4ccc5c(cnn5C)c4)nc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)c3)ncnc12
• InChI: InChI=1S/C31H33N9O3.C26H25N9O/c1-18-26-28(40(8)37-18)27(33-17-32-26)21-14-23(11-9-20-10-12-24-22(13-20)16-34-39(24)7)35-25(15-21)36-29(41)19(2)38(6)30(42)43-31(3,4)5;1-15-23-25(35(5)33-15)24(29-14-28-23)18-11-20(31-22(12-18)32-26(36)16(2)27-3)8-6-17-7-9-21-19(10-17)13-30-34(21)4/h10,12-17,19H,1-8H3,(H,35,36,41);7,9-14,16,27H,1-5H3,(H,31,32,36)
• InChIKey: HATZWPGGJHWCQP-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 248.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.21
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide?

The IUPAC name of tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide (CID 158423624) is tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide.

What is the SMILES notation for tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide?

The canonical SMILES for tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide is CNC(C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2ccc3c(cnn3C)c2)n1.Cc1nn(C)c2c(-c3cc(C#Cc4ccc5c(cnn5C)c4)nc(NC(=O)C(C)N(C)C(=O)OC(C)(C)C)c3)ncnc12.

What is the InChIKey of tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide?

The InChIKey is HATZWPGGJHWCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O3.C26H25N9O/c1-18-26-28(40(8)37-18)27(33-17-32-26)21-14-23(11-9-20-10-12-24-22(13-20)16-34-39(24)7)35-25(15-21)36-29(41)19(2)38(6)30(42)43-31(3,4)5;1-15-23-25(35(5)33-15)24(29-14-28-23)18-11-20(31-22(12-18)32-26(36)16(2)27-3)8-6-17-7-9-21-19(10-17)13-30-34(21)4/h10,12-17,19H,1-8H3,(H,35,36,41);7,9-14,16,27H,1-5H3,(H,31,32,36).

What are the key properties of tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide?

tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide has a molecular weight of 1059.21 g/mol, XLogP of 6.78, 8 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[4-(1,3-dimethylpyrazolo[4,5-d]pyrimidin-7-yl)-6-[2-(1-methylindazol-5-yl)ethynyl]-2-pyridinyl]-2-(methylamino)propanamide is sourced from PubChem (CID 158423624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).