6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine

C36H41Br2ClN8O3 — CID 159104200

IUPAC6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine
SMILESBrc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.C1COCCN1.CCCCO.Clc1ncnc2[nH]c(-c3ccc(Br)cc3)cc12
InChIInChI=1S/C16H15BrN4O.C12H7BrClN3.C4H9NO.C4H10O/c17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;13-8-3-1-7(2-4-8)10-5-9-11(14)15-6-16-12(9)17-10;1-3-6-4-2-5-1;1-2-3-4-5/h1-4,9-10H,5-8H2,(H,18,19,20);1-6H,(H,15,16,17);5H,1-4H2;5H,2-4H2,1H3
InChIKeyKDRAQLFBXAJMNC-UHFFFAOYSA-N
MW829.04 g/mol
LogP7.65
Rot. Bonds5

About 6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine

6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine (PubChem CID 159104200) has the molecular formula C36H41Br2ClN8O3 and a molecular weight of 829.04 g/mol. Its IUPAC name is 6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine.

Molecular Properties

Compound Name6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine
PubChem CID159104200
Molecular FormulaC36H41Br2ClN8O3
Molecular Weight829.04 g/mol
Exact Mass826.14
IUPAC Name6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine
SMILESBrc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.C1COCCN1.CCCCO.Clc1ncnc2[nH]c(-c3ccc(Br)cc3)cc12
InChIInChI=1S/C16H15BrN4O.C12H7BrClN3.C4H9NO.C4H10O/c17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;13-8-3-1-7(2-4-8)10-5-9-11(14)15-6-16-12(9)17-10;1-3-6-4-2-5-1;1-2-3-4-5/h1-4,9-10H,5-8H2,(H,18,19,20);1-6H,(H,15,16,17);5H,1-4H2;5H,2-4H2,1H3
InChIKeyKDRAQLFBXAJMNC-UHFFFAOYSA-N
XLogP7.65
TPSA137.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.04
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine with MolForge

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Related Compounds

6-(4-bromophenyl)-N-(3-morpholin-4-ylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 60029418
(4-aminophenyl)boronic acid;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(6-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine;morpholine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)aniline
CID 157088354
4-(3-bromo-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylaniline;N,N-dimethyl-4-(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)aniline;morpholine
CID 157502497
6-(bromomethyl)-4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidine;4-[(4-chloro-2-phenyl-7H-cyclopenta[d]pyrimidin-6-yl)methyl]morpholine;4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 159053650
sodium;7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2-ethoxy-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;ethanol;ethanolate
CID 159055985
2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;2-(2-propoxyethoxy)ethanol
CID 160548147
6-(4-bromophenyl)-N-[(3-chlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;butan-1-ol;(3-chlorophenyl)methanamine
CID 161260438
2-[2-[2-[4-[[4-[4-[(2-chlorophenyl)methylamino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethanol;N-[(2-chlorophenyl)methyl]-6-[4-(piperazin-1-ylmethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine;methane;2-(2-propoxyethoxy)ethanol
CID 161642862
4-bromo-2-propan-2-ylaniline;4-chloro-6-iodo-7H-pyrrolo[2,3-d]pyrimidine;4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-2-propan-2-ylaniline;6-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexa-1,3-dien-1-amine
CID 163476252
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
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
7-bromo-4-chloro-9H-pyrimido[4,5-b]indole;7-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 164059941

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine?
The IUPAC name of 6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine (CID 159104200) is 6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine.
What is the SMILES notation for 6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine?
The canonical SMILES for 6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine is Brc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1.C1COCCN1.CCCCO.Clc1ncnc2[nH]c(-c3ccc(Br)cc3)cc12.
What is the InChIKey of 6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine?
The InChIKey is KDRAQLFBXAJMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O.C12H7BrClN3.C4H9NO.C4H10O/c17-12-3-1-11(2-4-12)14-9-13-15(20-14)18-10-19-16(13)21-5-7-22-8-6-21;13-8-3-1-7(2-4-8)10-5-9-11(14)15-6-16-12(9)17-10;1-3-6-4-2-5-1;1-2-3-4-5/h1-4,9-10H,5-8H2,(H,18,19,20);1-6H,(H,15,16,17);5H,1-4H2;5H,2-4H2,1H3.
What are the key properties of 6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine?
6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine has a molecular weight of 829.04 g/mol, XLogP of 7.65, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4-[6-(4-bromophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine;butan-1-ol;morpholine is sourced from PubChem (CID 159104200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).