6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine

C20H23BrFN5O — CID 166762176

IUPAC6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESFc1cc2[nH]c3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2cc1Br
InChIInChI=1S/C20H23BrFN5O/c21-15-9-14-17(10-16(15)22)26-20-18(14)19(23-11-24-20)25-12-1-3-13(4-2-12)27-5-7-28-8-6-27/h9-13H,1-8H2,(H2,23,24,25,26)
InChIKeyZGTYSKMMRZMILM-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.07
Rot. Bonds3

About 6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine

6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 166762176) has the molecular formula C20H23BrFN5O and a molecular weight of 448.34 g/mol. Its IUPAC name is 6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID166762176
Molecular FormulaC20H23BrFN5O
Molecular Weight448.34 g/mol
Exact Mass447.11
IUPAC Name6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESFc1cc2[nH]c3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2cc1Br
InChIInChI=1S/C20H23BrFN5O/c21-15-9-14-17(10-16(15)22)26-20-18(14)19(23-11-24-20)25-12-1-3-13(4-2-12)27-5-7-28-8-6-27/h9-13H,1-8H2,(H2,23,24,25,26)
InChIKeyZGTYSKMMRZMILM-UHFFFAOYSA-N
XLogP4.07
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine (CID 166762176) is 6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine is Fc1cc2[nH]c3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2cc1Br.
What is the InChIKey of 6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is ZGTYSKMMRZMILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrFN5O/c21-15-9-14-17(10-16(15)22)26-20-18(14)19(23-11-24-20)25-12-1-3-13(4-2-12)27-5-7-28-8-6-27/h9-13H,1-8H2,(H2,23,24,25,26).
What are the key properties of 6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine?
6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 448.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 166762176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).