N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine

C50H37BrClFN12 — CID 158178396

IUPACN-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESBrc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1.CC(Nc1ncnc2c1[nH]c1ccccc12)c1ccccc1.Fc1ccc(Nc2ncnc3c2[nH]c2ccccc23)cc1Cl
InChIInChI=1S/C18H16N4.C16H11BrN4.C16H10ClFN4/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17;17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15;17-11-7-9(5-6-12(11)18)21-16-15-14(19-8-20-16)10-3-1-2-4-13(10)22-15/h2-12,22H,1H3,(H,19,20,21);1-9,21H,(H,18,19,20);1-8,22H,(H,19,20,21)
InChIKeyFYGUPDXJOQNHTF-UHFFFAOYSA-N
MW940.29 g/mol
LogP13.55
Rot. Bonds7

About N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine

N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine (PubChem CID 158178396) has the molecular formula C50H37BrClFN12 and a molecular weight of 940.29 g/mol. Its IUPAC name is N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine
PubChem CID158178396
Molecular FormulaC50H37BrClFN12
Molecular Weight940.29 g/mol
Exact Mass938.21
IUPAC NameN-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine
SMILESBrc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1.CC(Nc1ncnc2c1[nH]c1ccccc12)c1ccccc1.Fc1ccc(Nc2ncnc3c2[nH]c2ccccc23)cc1Cl
InChIInChI=1S/C18H16N4.C16H11BrN4.C16H10ClFN4/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17;17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15;17-11-7-9(5-6-12(11)18)21-16-15-14(19-8-20-16)10-3-1-2-4-13(10)22-15/h2-12,22H,1H3,(H,19,20,21);1-9,21H,(H,18,19,20);1-8,22H,(H,19,20,21)
InChIKeyFYGUPDXJOQNHTF-UHFFFAOYSA-N
XLogP13.55
TPSA160.80 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500940.29
LogP ≤ 513.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(3-chlorophenyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole
CID 1867907
N-[(6-chloro-3-ethyl-1H-indol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine
CID 123171783
N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-8-[3-[5-chloro-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]quinolin-3-yl]-5-fluorophenyl]-7H-purin-6-amine
CID 134185406
6-bromo-7H-purine;1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethanamine;N-[1-[3-(2-chlorophenyl)-5-(trifluoromethyl)quinoxalin-2-yl]ethyl]-7H-purin-6-amine
CID 160451292
N-(4-bromophenyl)-2-[5-chloro-1-methyl-2-(trifluoromethyl)indol-3-yl]pyrimidin-4-amine;N-(4-bromophenyl)-2-(6-fluoro-2-phenylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-amine
CID 161366071
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole
CID 1927377
4-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole
CID 2019627
4-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-4-ium-1-yl]-8-fluoro-5H-pyrimido[5,4-b]indole
CID 2019629
N-benzyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine;4-(6-chloro-2,3-dihydroindol-1-yl)-5H-pyrrolo[3,2-d]pyrimidin-6-amine
CID 145534762
N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride
CID 157158519
7-bromo-2-chloro-4-piperazin-1-yl-5H-pyrimido[5,4-b]indole;7-bromo-2,4-dichloro-5H-pyrimido[5,4-b]indole
CID 157185776
(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethanamine;N-[(1S)-1-[5-chloro-3-(3-fluorophenyl)quinolin-2-yl]ethyl]-7H-purin-6-amine
CID 157343665

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine?
The IUPAC name of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine (CID 158178396) is N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine?
The canonical SMILES for N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine is Brc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1.CC(Nc1ncnc2c1[nH]c1ccccc12)c1ccccc1.Fc1ccc(Nc2ncnc3c2[nH]c2ccccc23)cc1Cl.
What is the InChIKey of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine?
The InChIKey is FYGUPDXJOQNHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4.C16H11BrN4.C16H10ClFN4/c1-12(13-7-3-2-4-8-13)21-18-17-16(19-11-20-18)14-9-5-6-10-15(14)22-17;17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15;17-11-7-9(5-6-12(11)18)21-16-15-14(19-8-20-16)10-3-1-2-4-13(10)22-15/h2-12,22H,1H3,(H,19,20,21);1-9,21H,(H,18,19,20);1-8,22H,(H,19,20,21).
What are the key properties of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine?
N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine has a molecular weight of 940.29 g/mol, XLogP of 13.55, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(3-chloro-4-fluorophenyl)-5H-pyrimido[5,4-b]indol-4-amine;N-(1-phenylethyl)-5H-pyrimido[5,4-b]indol-4-amine is sourced from PubChem (CID 158178396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).