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

C42H39Br2Cl3N8O — CID 161260438

IUPAC6-(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
SMILESCCCCO.Clc1cccc(CNc2ncnc3[nH]c(-c4ccc(Br)cc4)cc23)c1.Clc1ncnc2[nH]c(-c3ccc(Br)cc3)cc12.NCc1cccc(Cl)c1
InChIInChI=1S/C19H14BrClN4.C12H7BrClN3.C7H8ClN.C4H10O/c20-14-6-4-13(5-7-14)17-9-16-18(23-11-24-19(16)25-17)22-10-12-2-1-3-15(21)8-12;13-8-3-1-7(2-4-8)10-5-9-11(14)15-6-16-12(9)17-10;8-7-3-1-2-6(4-7)5-9;1-2-3-4-5/h1-9,11H,10H2,(H2,22,23,24,25);1-6H,(H,15,16,17);1-4H,5,9H2;5H,2-4H2,1H3
InChIKeyVCMBKHBLJOGBPN-UHFFFAOYSA-N
MW938.00 g/mol
LogP12.27
Rot. Bonds8

About 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

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 (PubChem CID 161260438) has the molecular formula C42H39Br2Cl3N8O and a molecular weight of 938.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID161260438
Molecular FormulaC42H39Br2Cl3N8O
Molecular Weight938.00 g/mol
Exact Mass934.07
IUPAC Name6-(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
SMILESCCCCO.Clc1cccc(CNc2ncnc3[nH]c(-c4ccc(Br)cc4)cc23)c1.Clc1ncnc2[nH]c(-c3ccc(Br)cc3)cc12.NCc1cccc(Cl)c1
InChIInChI=1S/C19H14BrClN4.C12H7BrClN3.C7H8ClN.C4H10O/c20-14-6-4-13(5-7-14)17-9-16-18(23-11-24-19(16)25-17)22-10-12-2-1-3-15(21)8-12;13-8-3-1-7(2-4-8)10-5-9-11(14)15-6-16-12(9)17-10;8-7-3-1-2-6(4-7)5-9;1-2-3-4-5/h1-9,11H,10H2,(H2,22,23,24,25);1-6H,(H,15,16,17);1-4H,5,9H2;5H,2-4H2,1H3
InChIKeyVCMBKHBLJOGBPN-UHFFFAOYSA-N
XLogP12.27
TPSA141.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.00
LogP ≤ 512.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

6-(4-bromophenyl)-N-[(4-chlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 60020809
6-(4-bromophenyl)-N-[(3-chlorophenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 60020900
N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine;4-chloro-9H-pyrimido[4,5-b]indole;dihydrochloride
CID 157824217
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
6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;1-N-(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 164057064
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
6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;6-bromo-N-(3-morpholin-4-ylpropyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 164086149

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCO.Clc1cccc(CNc2ncnc3[nH]c(-c4ccc(Br)cc4)cc23)c1.Clc1ncnc2[nH]c(-c3ccc(Br)cc3)cc12.NCc1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is VCMBKHBLJOGBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClN4.C12H7BrClN3.C7H8ClN.C4H10O/c20-14-6-4-13(5-7-14)17-9-16-18(23-11-24-19(16)25-17)22-10-12-2-1-3-15(21)8-12;13-8-3-1-7(2-4-8)10-5-9-11(14)15-6-16-12(9)17-10;8-7-3-1-2-6(4-7)5-9;1-2-3-4-5/h1-9,11H,10H2,(H2,22,23,24,25);1-6H,(H,15,16,17);1-4H,5,9H2;5H,2-4H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 938.00 g/mol, XLogP of 12.27, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161260438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).