4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide

C33H34N6O3 — CID 50991923

IUPAC4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCNc1cc(-n2cc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)c3ccc(-c4ccc(OC)cc4)cc32)ncn1
InChIInChI=1S/C33H34N6O3/c1-34-31-20-32(37-22-36-31)39-21-29(28-12-9-26(19-30(28)39)23-7-10-27(41-2)11-8-23)24-3-5-25(6-4-24)33(40)35-13-14-38-15-17-42-18-16-38/h3-12,19-22H,13-18H2,1-2H3,(H,35,40)(H,34,36,37)
InChIKeyOQAVTNYBTOPPLQ-UHFFFAOYSA-N
MW562.67 g/mol
LogP4.87
Rot. Bonds9

About 4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide

4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 50991923) has the molecular formula C33H34N6O3 and a molecular weight of 562.67 g/mol. Its IUPAC name is 4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID50991923
Molecular FormulaC33H34N6O3
Molecular Weight562.67 g/mol
Exact Mass562.27
IUPAC Name4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
SMILESCNc1cc(-n2cc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)c3ccc(-c4ccc(OC)cc4)cc32)ncn1
InChIInChI=1S/C33H34N6O3/c1-34-31-20-32(37-22-36-31)39-21-29(28-12-9-26(19-30(28)39)23-7-10-27(41-2)11-8-23)24-3-5-25(6-4-24)33(40)35-13-14-38-15-17-42-18-16-38/h3-12,19-22H,13-18H2,1-2H3,(H,35,40)(H,34,36,37)
InChIKeyOQAVTNYBTOPPLQ-UHFFFAOYSA-N
XLogP4.87
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.67
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide (CID 50991923) is 4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide is CNc1cc(-n2cc(-c3ccc(C(=O)NCCN4CCOCC4)cc3)c3ccc(-c4ccc(OC)cc4)cc32)ncn1.
What is the InChIKey of 4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is OQAVTNYBTOPPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3/c1-34-31-20-32(37-22-36-31)39-21-29(28-12-9-26(19-30(28)39)23-7-10-27(41-2)11-8-23)24-3-5-25(6-4-24)33(40)35-13-14-38-15-17-42-18-16-38/h3-12,19-22H,13-18H2,1-2H3,(H,35,40)(H,34,36,37).
What are the key properties of 4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide?
4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 562.67 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methoxyphenyl)-1-[6-(methylamino)pyrimidin-4-yl]indol-3-yl]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 50991923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).