6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine

C44H41BrN12O2 — CID 163897237

IUPAC6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESBrc1ccc2[nH]c3ncnc(Nc4ccc(N5CCOCC5)cc4)c3c2c1.Cn1cc(-c2ccc3[nH]c4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3c2)cn1
InChIInChI=1S/C24H23N7O.C20H18BrN5O/c1-30-14-17(13-27-30)16-2-7-21-20(12-16)22-23(25-15-26-24(22)29-21)28-18-3-5-19(6-4-18)31-8-10-32-11-9-31;21-13-1-6-17-16(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/h2-7,12-15H,8-11H2,1H3,(H2,25,26,28,29);1-6,11-12H,7-10H2,(H2,22,23,24,25)
InChIKeyQGSUUQQQYCOTIW-UHFFFAOYSA-N
MW849.80 g/mol
LogP8.55
Rot. Bonds7

About 6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine

6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 163897237) has the molecular formula C44H41BrN12O2 and a molecular weight of 849.80 g/mol. Its IUPAC name is 6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound Name6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID163897237
Molecular FormulaC44H41BrN12O2
Molecular Weight849.80 g/mol
Exact Mass848.27
IUPAC Name6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine
SMILESBrc1ccc2[nH]c3ncnc(Nc4ccc(N5CCOCC5)cc4)c3c2c1.Cn1cc(-c2ccc3[nH]c4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3c2)cn1
InChIInChI=1S/C24H23N7O.C20H18BrN5O/c1-30-14-17(13-27-30)16-2-7-21-20(12-16)22-23(25-15-26-24(22)29-21)28-18-3-5-19(6-4-18)31-8-10-32-11-9-31;21-13-1-6-17-16(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/h2-7,12-15H,8-11H2,1H3,(H2,25,26,28,29);1-6,11-12H,7-10H2,(H2,22,23,24,25)
InChIKeyQGSUUQQQYCOTIW-UHFFFAOYSA-N
XLogP8.55
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.80
LogP ≤ 58.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine with MolForge

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Related Compounds

4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
CID 25229526
Pyrazolo pyrimidine, 5p
CID 44520820
4-[3-(4-N,N-Dimethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(N-morpholinylmethyl)phenyl]-1H-pyrrolo[2,3-b]-pyridine
CID 24815965
1-[4-[1-ethyl-4-[2-[3-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46888685
1-[4-[1-ethyl-4-[2-[4-(morpholin-4-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46888686
4-[3-(4-N-Ethylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(N-morpholinylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 46888772
(3R)-3-methyl-4-[6-(2-methylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)quinazolin-4-yl]morpholine
CID 168286469
(3R)-3-methyl-4-[6-(2-methylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-4-yl]morpholine
CID 168272113
(3R)-3-methyl-4-[6-(2-methylpyrazol-3-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)quinazolin-4-yl]morpholine
CID 168289578
N-(4-bromophenyl)-2-(3-methyl-2H-indazol-5-yl)-6-morpholin-4-ylimidazo[1,2-a]pyrazin-3-amine
CID 171354694
4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-6-(1H-indol-5-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 69270551
2-methyl-N-[6-(1-methylindazol-6-yl)-2-morpholin-4-ylpyrimidin-4-yl]-7-[1-methyl-6-[2-morpholin-4-yl-6-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]anilino]pyrimidin-4-yl]indazol-3-yl]indazol-5-amine
CID 129022756

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of 6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine (CID 163897237) is 6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for 6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for 6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine is Brc1ccc2[nH]c3ncnc(Nc4ccc(N5CCOCC5)cc4)c3c2c1.Cn1cc(-c2ccc3[nH]c4ncnc(Nc5ccc(N6CCOCC6)cc5)c4c3c2)cn1.
What is the InChIKey of 6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is QGSUUQQQYCOTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O.C20H18BrN5O/c1-30-14-17(13-27-30)16-2-7-21-20(12-16)22-23(25-15-26-24(22)29-21)28-18-3-5-19(6-4-18)31-8-10-32-11-9-31;21-13-1-6-17-16(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/h2-7,12-15H,8-11H2,1H3,(H2,25,26,28,29);1-6,11-12H,7-10H2,(H2,22,23,24,25).
What are the key properties of 6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine?
6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 849.80 g/mol, XLogP of 8.55, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine;6-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 163897237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).