1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one

C67H59Cl3N20O5 — CID 90902874

About 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one

1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one (PubChem CID 90902874) has the molecular formula C67H59Cl3N20O5 and a molecular weight of 1330.70 g/mol. Its IUPAC name is 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one.

Molecular Properties

• Compound Name: 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one
• PubChem CID: 90902874
• Molecular Formula: C67H59Cl3N20O5
• Molecular Weight: 1330.70 g/mol
• Exact Mass: 1328.40
• IUPAC Name: 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one
• SMILES: C/N=C(/C(O)C(C(=O)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21)(N(C)C)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21
• InChI: InChI=1S/C67H59Cl3N20O5/c1-71-62(85-22-16-37-25-55(93-4)46(28-52(37)85)78-64-72-34-43(68)58(81-64)40-31-75-88-19-10-7-13-49(40)88)61(91)67(84(2)3,87-24-18-39-27-57(95-6)48(30-54(39)87)80-66-74-36-45(70)60(83-66)42-33-77-90-21-12-9-15-51(42)90)63(92)86-23-17-38-26-56(94-5)47(29-53(38)86)79-65-73-35-44(69)59(82-65)41-32-76-89-20-11-8-14-50(41)89/h7-15,19-21,25-36,61,91H,16-18,22-24H2,1-6H3,(H,72,78,81)(H,73,79,82)(H,74,80,83)/b71-62-
• InChIKey: CWXYUIJVQKTJFM-VFDRGJTRSA-N
• XLogP: 10.88
• TPSA: 255.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1330.70
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one?

The IUPAC name of 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one (CID 90902874) is 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one.

What is the SMILES notation for 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one?

The canonical SMILES for 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one is C/N=C(/C(O)C(C(=O)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21)(N(C)C)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21.

What is the InChIKey of 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one?

The InChIKey is CWXYUIJVQKTJFM-VFDRGJTRSA-N. The full InChI is InChI=1S/C67H59Cl3N20O5/c1-71-62(85-22-16-37-25-55(93-4)46(28-52(37)85)78-64-72-34-43(68)58(81-64)40-31-75-88-19-10-7-13-49(40)88)61(91)67(84(2)3,87-24-18-39-27-57(95-6)48(30-54(39)87)80-66-74-36-45(70)60(83-66)42-33-77-90-21-12-9-15-51(42)90)63(92)86-23-17-38-26-56(94-5)47(29-53(38)86)79-65-73-35-44(69)59(82-65)41-32-76-89-20-11-8-14-50(41)89/h7-15,19-21,25-36,61,91H,16-18,22-24H2,1-6H3,(H,72,78,81)(H,73,79,82)(H,74,80,83)/b71-62-.

What are the key properties of 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one?

1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one has a molecular weight of 1330.70 g/mol, XLogP of 10.88, 17 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4-tris[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(dimethylamino)-3-hydroxy-4-methyliminobutan-1-one is sourced from PubChem (CID 90902874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).