2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile

C18H16BrN5 — CID 67958911

IUPAC2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c(N)cnc3ccc(Br)cc23)cn1
InChIInChI=1S/C18H16BrN5/c1-18(2,10-20)16-6-4-12(8-23-16)24-17-13-7-11(19)3-5-15(13)22-9-14(17)21/h3-9H,21H2,1-2H3,(H,22,24)
InChIKeyPNKJBXJDULKQKM-UHFFFAOYSA-N
MW382.27 g/mol
LogP4.52
Rot. Bonds3

About 2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile

2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 67958911) has the molecular formula C18H16BrN5 and a molecular weight of 382.27 g/mol. Its IUPAC name is 2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID67958911
Molecular FormulaC18H16BrN5
Molecular Weight382.27 g/mol
Exact Mass381.06
IUPAC Name2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc(Nc2c(N)cnc3ccc(Br)cc23)cn1
InChIInChI=1S/C18H16BrN5/c1-18(2,10-20)16-6-4-12(8-23-16)24-17-13-7-11(19)3-5-15(13)22-9-14(17)21/h3-9H,21H2,1-2H3,(H,22,24)
InChIKeyPNKJBXJDULKQKM-UHFFFAOYSA-N
XLogP4.52
TPSA87.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile (CID 67958911) is 2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc(Nc2c(N)cnc3ccc(Br)cc23)cn1.
What is the InChIKey of 2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is PNKJBXJDULKQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5/c1-18(2,10-20)16-6-4-12(8-23-16)24-17-13-7-11(19)3-5-15(13)22-9-14(17)21/h3-9H,21H2,1-2H3,(H,22,24).
What are the key properties of 2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile?
2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 382.27 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-amino-6-bromoquinolin-4-yl)amino]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 67958911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).