N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride

C26H19BrCl3N7 — CID 157158519

IUPACN-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride
SMILESBrc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1.Cl.Cl.Clc1ncnc2c1[nH]c1ccccc12
InChIInChI=1S/C16H11BrN4.C10H6ClN3.2ClH/c17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15;11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9;;/h1-9,21H,(H,18,19,20);1-5,14H;2*1H
InChIKeyTXXSSIKASXMRQR-UHFFFAOYSA-N
MW615.75 g/mol
LogP8.23
Rot. Bonds2

About N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride

N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride (PubChem CID 157158519) has the molecular formula C26H19BrCl3N7 and a molecular weight of 615.75 g/mol. Its IUPAC name is N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride.

Molecular Properties

Compound NameN-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride
PubChem CID157158519
Molecular FormulaC26H19BrCl3N7
Molecular Weight615.75 g/mol
Exact Mass613.00
IUPAC NameN-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride
SMILESBrc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1.Cl.Cl.Clc1ncnc2c1[nH]c1ccccc12
InChIInChI=1S/C16H11BrN4.C10H6ClN3.2ClH/c17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15;11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9;;/h1-9,21H,(H,18,19,20);1-5,14H;2*1H
InChIKeyTXXSSIKASXMRQR-UHFFFAOYSA-N
XLogP8.23
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 5328385
N-(3-bromophenyl)-5-methyl-5H-pyrimido[5,4-b]indol-4-amine
CID 5328386
N-(3-bromophenyl)-9H-pyrimido[4,5-b]indol-4-amine
CID 5328392
8-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 664853
8-chloro-4-(4-methylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 940283
4-(4-benzylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 659717
9-Chloro-4-{4-[2-(3,4-difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole
CID 11316308
N-(3-bromophenyl)-5-methylpyrimido[5,4-b]indol-4-amine;hydrochloride
CID 18184369
4-(3-Bromoanilino)indolo[3,2-d]pyrimidine hydrochloride
CID 18184420
6-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-8-(2-chlorophenyl)-9-(4-chlorophenyl)purine
CID 146257111
8-chloro-N-(2-(cyclohex-1-en-1-yl)ethyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 946243
8-Bromo-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5H-pyrimido[5,4-b]indole
CID 3773351

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride?
The IUPAC name of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride (CID 157158519) is N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride.
What is the SMILES notation for N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride?
The canonical SMILES for N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride is Brc1cccc(Nc2ncnc3c2[nH]c2ccccc23)c1.Cl.Cl.Clc1ncnc2c1[nH]c1ccccc12.
What is the InChIKey of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride?
The InChIKey is TXXSSIKASXMRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4.C10H6ClN3.2ClH/c17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15;11-10-9-8(12-5-13-10)6-3-1-2-4-7(6)14-9;;/h1-9,21H,(H,18,19,20);1-5,14H;2*1H.
What are the key properties of N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride?
N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride has a molecular weight of 615.75 g/mol, XLogP of 8.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-5H-pyrimido[5,4-b]indol-4-amine;4-chloro-5H-pyrimido[5,4-b]indole;dihydrochloride is sourced from PubChem (CID 157158519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).