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

C30H29Br2ClN8O — CID 163669177

IUPAC6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESBrc1ccc2[nH]c3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.Clc1ncnc2[nH]c3ccc(Br)cc3c12
InChIInChI=1S/C20H24BrN5O.C10H5BrClN3/c21-13-1-6-17-16(11-13)18-19(22-12-23-20(18)25-17)24-14-2-4-15(5-3-14)26-7-9-27-10-8-26;11-5-1-2-7-6(3-5)8-9(12)13-4-14-10(8)15-7/h1,6,11-12,14-15H,2-5,7-10H2,(H2,22,23,24,25);1-4H,(H,13,14,15)
InChIKeyJBAINQBMUUTJMB-UHFFFAOYSA-N
MW712.88 g/mol
LogP7.46
Rot. Bonds3

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

6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 163669177) has the molecular formula C30H29Br2ClN8O and a molecular weight of 712.88 g/mol. Its IUPAC name is 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID163669177
Molecular FormulaC30H29Br2ClN8O
Molecular Weight712.88 g/mol
Exact Mass710.05
IUPAC Name6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESBrc1ccc2[nH]c3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.Clc1ncnc2[nH]c3ccc(Br)cc3c12
InChIInChI=1S/C20H24BrN5O.C10H5BrClN3/c21-13-1-6-17-16(11-13)18-19(22-12-23-20(18)25-17)24-14-2-4-15(5-3-14)26-7-9-27-10-8-26;11-5-1-2-7-6(3-5)8-9(12)13-4-14-10(8)15-7/h1,6,11-12,14-15H,2-5,7-10H2,(H2,22,23,24,25);1-4H,(H,13,14,15)
InChIKeyJBAINQBMUUTJMB-UHFFFAOYSA-N
XLogP7.46
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.88
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
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
6-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 148274062
1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 152691965
N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 153593039
7-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 153637599
6-bromo-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 153637608
6-bromo-N-(2-morpholin-4-ylethyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 153637629
N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine;4-chloro-9H-pyrimido[4,5-b]indole;dihydrochloride
CID 157824217

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(4-morpholin-4-ylcyclohexyl)-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-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine (CID 163669177) is 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(4-morpholin-4-ylcyclohexyl)-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-(4-morpholin-4-ylcyclohexyl)-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-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine is Brc1ccc2[nH]c3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2c1.Clc1ncnc2[nH]c3ccc(Br)cc3c12.
What is the InChIKey of 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is JBAINQBMUUTJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O.C10H5BrClN3/c21-13-1-6-17-16(11-13)18-19(22-12-23-20(18)25-17)24-14-2-4-15(5-3-14)26-7-9-27-10-8-26;11-5-1-2-7-6(3-5)8-9(12)13-4-14-10(8)15-7/h1,6,11-12,14-15H,2-5,7-10H2,(H2,22,23,24,25);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-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine?
6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 712.88 g/mol, XLogP of 7.46, 3 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-(4-morpholin-4-ylcyclohexyl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 163669177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).