5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine

C28H19Br2ClN12 — CID 159135002

IUPAC5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine
SMILESN#Cc1ccc(N)cn1.N#Cc1ccc(Nc2nc(N)c3cccc(Br)c3n2)cn1.Nc1nc(Cl)nc2c(Br)cccc12
InChIInChI=1S/C14H9BrN6.C8H5BrClN3.C6H5N3/c15-11-3-1-2-10-12(11)20-14(21-13(10)17)19-9-5-4-8(6-16)18-7-9;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11;7-3-6-2-1-5(8)4-9-6/h1-5,7H,(H3,17,19,20,21);1-3H,(H2,11,12,13);1-2,4H,8H2
InChIKeyKHJMHXDWXXECFC-UHFFFAOYSA-N
MW718.81 g/mol
LogP6.15
Rot. Bonds2

About 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine

5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine (PubChem CID 159135002) has the molecular formula C28H19Br2ClN12 and a molecular weight of 718.81 g/mol. Its IUPAC name is 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine.

Molecular Properties

Compound Name5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine
PubChem CID159135002
Molecular FormulaC28H19Br2ClN12
Molecular Weight718.81 g/mol
Exact Mass715.99
IUPAC Name5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine
SMILESN#Cc1ccc(N)cn1.N#Cc1ccc(Nc2nc(N)c3cccc(Br)c3n2)cn1.Nc1nc(Cl)nc2c(Br)cccc12
InChIInChI=1S/C14H9BrN6.C8H5BrClN3.C6H5N3/c15-11-3-1-2-10-12(11)20-14(21-13(10)17)19-9-5-4-8(6-16)18-7-9;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11;7-3-6-2-1-5(8)4-9-6/h1-5,7H,(H3,17,19,20,21);1-3H,(H2,11,12,13);1-2,4H,8H2
InChIKeyKHJMHXDWXXECFC-UHFFFAOYSA-N
XLogP6.15
TPSA215.01 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

4-N-[(3-bromophenyl)methyl]pyrido[4,3-d]pyrimidine-4,7-diamine
CID 5328082
4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328365
4-[(3-Bromophenyl)amino]-6-[[2-(2-pyridyl)ethyl]amino]pyrido[3,4-d]pyrimidine
CID 5328366
N-(3-bromophenyl)-6-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 5328369
2-(5-Bromo-2-fluorophenyl)-4-(4-pyridylamino)pteridine
CID 11962218
5-(3-Bromo-phenyl)-7-[6-(methyl-pyridin-3-ylmethyl-amino)-pyridin-3-yl]-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44305631
4-[(Benzyl)(4-pyridyl)amino]-2-(5-bromo-2-fluorophenyl)pteridine
CID 44432067
2-(5-Bromo-2-fluorophenyl)-4-(3-methyl-4-pyridylamino)pteridine
CID 44432070
3-(5-Bromo-3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)pyrido[2,3-b]pyrazin-8-amine
CID 49863889
4-amino-6-[[(1S)-1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 57330208
2-Amino-5-[2-morpholin-4-yl-6-(quinolin-3-ylamino)-pyrimidin-4-yl]-isonicotinonitrile
CID 59507734
(S)-4-amino-6-(1-(6-fluoro-4-(3-methylpyridin-2-yl)-3-(pyridin-2-yl)quinolin-2-yl)ethylamino)pyrimidine-5-carbonitrile
CID 86695297

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine?
The IUPAC name of 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine (CID 159135002) is 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine.
What is the SMILES notation for 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine?
The canonical SMILES for 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine is N#Cc1ccc(N)cn1.N#Cc1ccc(Nc2nc(N)c3cccc(Br)c3n2)cn1.Nc1nc(Cl)nc2c(Br)cccc12.
What is the InChIKey of 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine?
The InChIKey is KHJMHXDWXXECFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN6.C8H5BrClN3.C6H5N3/c15-11-3-1-2-10-12(11)20-14(21-13(10)17)19-9-5-4-8(6-16)18-7-9;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11;7-3-6-2-1-5(8)4-9-6/h1-5,7H,(H3,17,19,20,21);1-3H,(H2,11,12,13);1-2,4H,8H2.
What are the key properties of 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine?
5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine has a molecular weight of 718.81 g/mol, XLogP of 6.15, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-8-bromoquinazolin-2-yl)amino]pyridine-2-carbonitrile;5-aminopyridine-2-carbonitrile;8-bromo-2-chloroquinazolin-4-amine is sourced from PubChem (CID 159135002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).