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

C43H37Cl2N13O3 — CID 68618904

IUPAC1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone
SMILESCNC(C(=O)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21
InChIInChI=1S/C43H37Cl2N13O3/c1-46-40(55-14-10-24-16-36(60-2)30(18-34(24)55)51-42-47-22-28(44)38(53-42)26-20-49-57-12-6-4-8-32(26)57)41(59)56-15-11-25-17-37(61-3)31(19-35(25)56)52-43-48-23-29(45)39(54-43)27-21-50-58-13-7-5-9-33(27)58/h4-9,12-13,16-23,40,46H,10-11,14-15H2,1-3H3,(H,47,51,53)(H,48,52,54)
InChIKeyYSHCPCWROVTNQV-UHFFFAOYSA-N
MW854.76 g/mol
LogP7.20
Rot. Bonds11

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

1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone (PubChem CID 68618904) has the molecular formula C43H37Cl2N13O3 and a molecular weight of 854.76 g/mol. Its IUPAC name is 1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone
PubChem CID68618904
Molecular FormulaC43H37Cl2N13O3
Molecular Weight854.76 g/mol
Exact Mass853.25
IUPAC Name1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone
SMILESCNC(C(=O)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cc21
InChIInChI=1S/C43H37Cl2N13O3/c1-46-40(55-14-10-24-16-36(60-2)30(18-34(24)55)51-42-47-22-28(44)38(53-42)26-20-49-57-12-6-4-8-32(26)57)41(59)56-15-11-25-17-37(61-3)31(19-35(25)56)52-43-48-23-29(45)39(54-43)27-21-50-58-13-7-5-9-33(27)58/h4-9,12-13,16-23,40,46H,10-11,14-15H2,1-3H3,(H,47,51,53)(H,48,52,54)
InChIKeyYSHCPCWROVTNQV-UHFFFAOYSA-N
XLogP7.20
TPSA164.26 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.76
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone (CID 68618904) is 1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone 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 1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone?
The InChIKey is YSHCPCWROVTNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37Cl2N13O3/c1-46-40(55-14-10-24-16-36(60-2)30(18-34(24)55)51-42-47-22-28(44)38(53-42)26-20-49-57-12-6-4-8-32(26)57)41(59)56-15-11-25-17-37(61-3)31(19-35(25)56)52-43-48-23-29(45)39(54-43)27-21-50-58-13-7-5-9-33(27)58/h4-9,12-13,16-23,40,46H,10-11,14-15H2,1-3H3,(H,47,51,53)(H,48,52,54).
What are the key properties of 1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone?
1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone has a molecular weight of 854.76 g/mol, XLogP of 7.20, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[6-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-methoxy-2,3-dihydroindol-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 68618904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).