N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine

C34H40N8O2 — CID 121272305

IUPACN-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine
SMILESCn1ccc2ccc(Nc3cc(-c4ccc5nc(CCN6CCOCC6)n(CC6CC6)c5c4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C34H40N8O2/c1-39-10-8-25-4-6-27(21-30(25)39)35-32-22-29(37-34(38-32)41-14-18-44-19-15-41)26-5-7-28-31(20-26)42(23-24-2-3-24)33(36-28)9-11-40-12-16-43-17-13-40/h4-8,10,20-22,24H,2-3,9,11-19,23H2,1H3,(H,35,37,38)
InChIKeyCKQGZLCJUYBFSS-UHFFFAOYSA-N
MW592.75 g/mol
LogP4.85
Rot. Bonds9

About N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine

N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine (PubChem CID 121272305) has the molecular formula C34H40N8O2 and a molecular weight of 592.75 g/mol. Its IUPAC name is N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine.

Molecular Properties

Compound NameN-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine
PubChem CID121272305
Molecular FormulaC34H40N8O2
Molecular Weight592.75 g/mol
Exact Mass592.33
IUPAC NameN-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine
SMILESCn1ccc2ccc(Nc3cc(-c4ccc5nc(CCN6CCOCC6)n(CC6CC6)c5c4)nc(N4CCOCC4)n3)cc21
InChIInChI=1S/C34H40N8O2/c1-39-10-8-25-4-6-27(21-30(25)39)35-32-22-29(37-34(38-32)41-14-18-44-19-15-41)26-5-7-28-31(20-26)42(23-24-2-3-24)33(36-28)9-11-40-12-16-43-17-13-40/h4-8,10,20-22,24H,2-3,9,11-19,23H2,1H3,(H,35,37,38)
InChIKeyCKQGZLCJUYBFSS-UHFFFAOYSA-N
XLogP4.85
TPSA85.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.75
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine?
The IUPAC name of N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine (CID 121272305) is N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine.
What is the SMILES notation for N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine?
The canonical SMILES for N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine is Cn1ccc2ccc(Nc3cc(-c4ccc5nc(CCN6CCOCC6)n(CC6CC6)c5c4)nc(N4CCOCC4)n3)cc21.
What is the InChIKey of N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine?
The InChIKey is CKQGZLCJUYBFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O2/c1-39-10-8-25-4-6-27(21-30(25)39)35-32-22-29(37-34(38-32)41-14-18-44-19-15-41)26-5-7-28-31(20-26)42(23-24-2-3-24)33(36-28)9-11-40-12-16-43-17-13-40/h4-8,10,20-22,24H,2-3,9,11-19,23H2,1H3,(H,35,37,38).
What are the key properties of N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine?
N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine has a molecular weight of 592.75 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-(cyclopropylmethyl)-2-(2-morpholin-4-ylethyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-1-methylindol-6-amine is sourced from PubChem (CID 121272305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).