1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine

C32H38N8O — CID 121272345

IUPAC1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine
SMILESCn1ccc2ccc(Nc3ccnc(N4CCOC(c5ccc6c(CCCN7CCCC7)nn(C)c6c5)C4)n3)cc21
InChIInChI=1S/C32H38N8O/c1-37-17-12-23-7-9-25(21-28(23)37)34-31-11-13-33-32(35-31)40-18-19-41-30(22-40)24-8-10-26-27(36-38(2)29(26)20-24)6-5-16-39-14-3-4-15-39/h7-13,17,20-21,30H,3-6,14-16,18-19,22H2,1-2H3,(H,33,34,35)
InChIKeyNYQZMJXXKWAXCF-UHFFFAOYSA-N
MW550.71 g/mol
LogP5.20
Rot. Bonds8

About 1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine

1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine (PubChem CID 121272345) has the molecular formula C32H38N8O and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine.

Molecular Properties

Compound Name1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine
PubChem CID121272345
Molecular FormulaC32H38N8O
Molecular Weight550.71 g/mol
Exact Mass550.32
IUPAC Name1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine
SMILESCn1ccc2ccc(Nc3ccnc(N4CCOC(c5ccc6c(CCCN7CCCC7)nn(C)c6c5)C4)n3)cc21
InChIInChI=1S/C32H38N8O/c1-37-17-12-23-7-9-25(21-28(23)37)34-31-11-13-33-32(35-31)40-18-19-41-30(22-40)24-8-10-26-27(36-38(2)29(26)20-24)6-5-16-39-14-3-4-15-39/h7-13,17,20-21,30H,3-6,14-16,18-19,22H2,1-2H3,(H,33,34,35)
InChIKeyNYQZMJXXKWAXCF-UHFFFAOYSA-N
XLogP5.20
TPSA76.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine?
The IUPAC name of 1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine (CID 121272345) is 1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine.
What is the SMILES notation for 1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine?
The canonical SMILES for 1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine is Cn1ccc2ccc(Nc3ccnc(N4CCOC(c5ccc6c(CCCN7CCCC7)nn(C)c6c5)C4)n3)cc21.
What is the InChIKey of 1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine?
The InChIKey is NYQZMJXXKWAXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O/c1-37-17-12-23-7-9-25(21-28(23)37)34-31-11-13-33-32(35-31)40-18-19-41-30(22-40)24-8-10-26-27(36-38(2)29(26)20-24)6-5-16-39-14-3-4-15-39/h7-13,17,20-21,30H,3-6,14-16,18-19,22H2,1-2H3,(H,33,34,35).
What are the key properties of 1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine?
1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine has a molecular weight of 550.71 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[2-[1-methyl-3-(3-pyrrolidin-1-ylpropyl)indazol-6-yl]morpholin-4-yl]pyrimidin-4-yl]indol-6-amine is sourced from PubChem (CID 121272345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).