2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde

C43H37Cl2N13O3 — CID 90741705

About 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde

2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde (PubChem CID 90741705) has the molecular formula C43H37Cl2N13O3 and a molecular weight of 854.76 g/mol. Its IUPAC name is 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde.

Molecular Properties

• Compound Name: 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde
• PubChem CID: 90741705
• Molecular Formula: C43H37Cl2N13O3
• Molecular Weight: 854.76 g/mol
• Exact Mass: 853.25
• IUPAC Name: 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde
• SMILES: CNC(C=O)(N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21
• InChI: InChI=1S/C43H37Cl2N13O3/c1-46-43(24-59,55-14-10-25-16-37(60-2)31(18-35(25)55)51-41-47-22-29(44)39(53-41)27-20-49-57-12-6-4-8-33(27)57)56-15-11-26-17-38(61-3)32(19-36(26)56)52-42-48-23-30(45)40(54-42)28-21-50-58-13-7-5-9-34(28)58/h4-9,12-13,16-24,46H,10-11,14-15H2,1-3H3,(H,47,51,53)(H,48,52,54)
• InChIKey: NULGDYUVYAEDHL-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 164.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.76
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde?

The IUPAC name of 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde (CID 90741705) is 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde.

What is the SMILES notation for 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde?

The canonical SMILES for 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde is CNC(C=O)(N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21.

What is the InChIKey of 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde?

The InChIKey is NULGDYUVYAEDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37Cl2N13O3/c1-46-43(24-59,55-14-10-25-16-37(60-2)31(18-35(25)55)51-41-47-22-29(44)39(53-41)27-20-49-57-12-6-4-8-33(27)57)56-15-11-26-17-38(61-3)32(19-36(26)56)52-42-48-23-30(45)40(54-42)28-21-50-58-13-7-5-9-34(28)58/h4-9,12-13,16-24,46H,10-11,14-15H2,1-3H3,(H,47,51,53)(H,48,52,54).

What are the key properties of 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde?

2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde has a molecular weight of 854.76 g/mol, XLogP of 7.20, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)acetaldehyde is sourced from PubChem (CID 90741705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).