6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine

C26H23Br2ClN8O — CID 163844274

IUPAC6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESBrc1ccc2[nH]c3ncnc(NCCN4CCOCC4)c3c2c1.Clc1ncnc2[nH]c3ccc(Br)cc3c12
InChIInChI=1S/C16H18BrN5O.C10H5BrClN3/c17-11-1-2-13-12(9-11)14-15(19-10-20-16(14)21-13)18-3-4-22-5-7-23-8-6-22;11-5-1-2-7-6(3-5)8-9(12)13-4-14-10(8)15-7/h1-2,9-10H,3-8H2,(H2,18,19,20,21);1-4H,(H,13,14,15)
InChIKeyOOTBNKZWKCDKTA-UHFFFAOYSA-N
MW658.79 g/mol
LogP6.14
Rot. Bonds4

About 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine

6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 163844274) has the molecular formula C26H23Br2ClN8O and a molecular weight of 658.79 g/mol. Its IUPAC name is 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID163844274
Molecular FormulaC26H23Br2ClN8O
Molecular Weight658.79 g/mol
Exact Mass656.01
IUPAC Name6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESBrc1ccc2[nH]c3ncnc(NCCN4CCOCC4)c3c2c1.Clc1ncnc2[nH]c3ccc(Br)cc3c12
InChIInChI=1S/C16H18BrN5O.C10H5BrClN3/c17-11-1-2-13-12(9-11)14-15(19-10-20-16(14)21-13)18-3-4-22-5-7-23-8-6-22;11-5-1-2-7-6(3-5)8-9(12)13-4-14-10(8)15-7/h1-2,9-10H,3-8H2,(H2,18,19,20,21);1-4H,(H,13,14,15)
InChIKeyOOTBNKZWKCDKTA-UHFFFAOYSA-N
XLogP6.14
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine with MolForge

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Related Compounds

6-Bromo-7-[4-(4-Chlorobenzyl)piperazin-1-Yl]-2-[4-(Morpholin-4-Ylmethyl)phenyl]-3h-Imidazo[4,5-B]pyridine
CID 46224500
8-bromo-N-[3-(morpholin-4-yl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 1978481
4-[4-[2-(5-bromanyl-1~{H}-indol-3-yl)ethyl]pyrimidin-2-yl]morpholine
CID 162423101
4-[[4-[6-bromo-7-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]morpholin-4-ium
CID 72199492
9-[2-(3-bromophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 72187637
6-bromo-7-fluoro-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 166762176
4-[5-[6-Bromo-2-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]morpholine
CID 172228195
4-[5-[(1S)-2-[4,6-bis(trifluoromethyl)pyrimidin-2-yl]-6-bromo-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-2-pyridinyl]morpholine
CID 172228368
4-[7-(3-bromophenyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]morpholine
CID 11681971
6-bromo-2,4-dipyridin-2-yl-9H-pyrimido[4,5-b]indole
CID 132075751
6-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 148274062
7-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 153637599

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine (CID 163844274) is 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine is Brc1ccc2[nH]c3ncnc(NCCN4CCOCC4)c3c2c1.Clc1ncnc2[nH]c3ccc(Br)cc3c12.
What is the InChIKey of 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is OOTBNKZWKCDKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O.C10H5BrClN3/c17-11-1-2-13-12(9-11)14-15(19-10-20-16(14)21-13)18-3-4-22-5-7-23-8-6-22;11-5-1-2-7-6(3-5)8-9(12)13-4-14-10(8)15-7/h1-2,9-10H,3-8H2,(H2,18,19,20,21);1-4H,(H,13,14,15).
What are the key properties of 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine?
6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 658.79 g/mol, XLogP of 6.14, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 163844274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).