6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate

C31H32Br2ClN9O2 — CID 163952734

IUPAC6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNc2ncnc3[nH]c4ccc(Br)cc4c23)CC1.Clc1ncnc2[nH]c3ccc(Br)cc3c12
InChIInChI=1S/C21H27BrN6O2.C10H5BrClN3/c1-21(2,3)30-20(29)28-10-8-27(9-11-28)7-6-23-18-17-15-12-14(22)4-5-16(15)26-19(17)25-13-24-18;11-5-1-2-7-6(3-5)8-9(12)13-4-14-10(8)15-7/h4-5,12-13H,6-11H2,1-3H3,(H2,23,24,25,26);1-4H,(H,13,14,15)
InChIKeySASPUMOYDOZXBA-UHFFFAOYSA-N
MW757.92 g/mol
LogP7.37
Rot. Bonds4

About 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate

6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate (PubChem CID 163952734) has the molecular formula C31H32Br2ClN9O2 and a molecular weight of 757.92 g/mol. Its IUPAC name is 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate
PubChem CID163952734
Molecular FormulaC31H32Br2ClN9O2
Molecular Weight757.92 g/mol
Exact Mass755.07
IUPAC Name6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCNc2ncnc3[nH]c4ccc(Br)cc4c23)CC1.Clc1ncnc2[nH]c3ccc(Br)cc3c12
InChIInChI=1S/C21H27BrN6O2.C10H5BrClN3/c1-21(2,3)30-20(29)28-10-8-27(9-11-28)7-6-23-18-17-15-12-14(22)4-5-16(15)26-19(17)25-13-24-18;11-5-1-2-7-6(3-5)8-9(12)13-4-14-10(8)15-7/h4-5,12-13H,6-11H2,1-3H3,(H2,23,24,25,26);1-4H,(H,13,14,15)
InChIKeySASPUMOYDOZXBA-UHFFFAOYSA-N
XLogP7.37
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.92
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[[5-chloro-6-[2-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate
CID 90412827
tert-butyl N-[5-(3-bromo-5-chloro-6-fluoro-9H-pyrido[2,3-b]indol-4-yl)-5-azaspiro[2.4]heptan-2-yl]carbamate
CID 173962452
tert-butyl N-[(2R,3R)-5-(3-bromo-5-chloro-6-fluoro-9H-pyrido[2,3-b]indol-4-yl)-5-azaspiro[2.4]heptan-2-yl]carbamate
CID 173962455
tert-butyl N-[(2S,3R)-5-(3-bromo-5-chloro-6-fluoro-9H-pyrido[2,3-b]indol-4-yl)-5-azaspiro[2.4]heptan-2-yl]carbamate
CID 173962458
tert-butyl N-[(2R,3S)-5-(3-bromo-5-chloro-6-fluoro-9H-pyrido[2,3-b]indol-4-yl)-5-azaspiro[2.4]heptan-2-yl]carbamate
CID 173962461
tert-butyl N-[(2S,3S)-5-(3-bromo-5-chloro-6-fluoro-9H-pyrido[2,3-b]indol-4-yl)-5-azaspiro[2.4]heptan-2-yl]carbamate
CID 173962463
Ethyl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 57888305
tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58709795
tert-butyl 4-[5-bromo-4-(1H-indol-5-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58893311
tert-butyl 4-[4-[[2-chloro-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58893514
tert-butyl N-[11-(3-bromophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate
CID 60133737
Pyrimidin-2-yl 6-bromo-1-[2-(methylamino)pyrimidin-5-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67575494

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate?
The IUPAC name of 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate (CID 163952734) is 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCNc2ncnc3[nH]c4ccc(Br)cc4c23)CC1.Clc1ncnc2[nH]c3ccc(Br)cc3c12.
What is the InChIKey of 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate?
The InChIKey is SASPUMOYDOZXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN6O2.C10H5BrClN3/c1-21(2,3)30-20(29)28-10-8-27(9-11-28)7-6-23-18-17-15-12-14(22)4-5-16(15)26-19(17)25-13-24-18;11-5-1-2-7-6(3-5)8-9(12)13-4-14-10(8)15-7/h4-5,12-13H,6-11H2,1-3H3,(H2,23,24,25,26);1-4H,(H,13,14,15).
What are the key properties of 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate?
6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate has a molecular weight of 757.92 g/mol, XLogP of 7.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-9H-pyrimido[4,5-b]indole;tert-butyl 4-[2-[(6-bromo-9H-pyrimido[4,5-b]indol-4-yl)amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 163952734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).