N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine

C22H16N4O — CID 122495593

IUPACN-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine
SMILESc1ccc2oc(-c3cnnc4ccc(CNc5ccncc5)cc34)cc2c1
InChIInChI=1S/C22H16N4O/c1-2-4-21-16(3-1)12-22(27-21)19-14-25-26-20-6-5-15(11-18(19)20)13-24-17-7-9-23-10-8-17/h1-12,14H,13H2,(H,23,24)
InChIKeyBSFGVWXIFIIRKR-UHFFFAOYSA-N
MW352.40 g/mol
LogP5.05
Rot. Bonds4

About N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine

N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine (PubChem CID 122495593) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine
PubChem CID122495593
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC NameN-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine
SMILESc1ccc2oc(-c3cnnc4ccc(CNc5ccncc5)cc34)cc2c1
InChIInChI=1S/C22H16N4O/c1-2-4-21-16(3-1)12-22(27-21)19-14-25-26-20-6-5-15(11-18(19)20)13-24-17-7-9-23-10-8-17/h1-12,14H,13H2,(H,23,24)
InChIKeyBSFGVWXIFIIRKR-UHFFFAOYSA-N
XLogP5.05
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methylamino]pyridin-3-ol
CID 122495273
N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-1,8-naphthyridin-4-amine
CID 122457792
4-(1-benzofuran-2-yl)-N-pyridin-4-ylisoquinolin-6-amine
CID 122457666
[4-(1-benzofuran-2-yl)cinnolin-6-yl]methanol;1-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]piperidin-4-amine;4-(1-benzofuran-2-yl)-6-[(4-methylpiperidin-1-yl)methyl]cinnoline;4-methylpiperidine
CID 162128496
N-[[4-(anilinomethyl)phenyl]methyl]pyridin-4-amine
CID 167597738
5-(1-benzofuran-2-yl)-N-(3-pyridin-3-ylpropyl)-1,2,4-triazin-3-amine
CID 42531849
1-(1-benzofuran-2-yl)-3-pyridin-3-ylbenzo[f]quinoline
CID 15271377
N'-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]ethane-1,2-diamine
CID 122457476
5-(1-benzofuran-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]-1,2,4-triazin-3-amine
CID 42520239
4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
CID 122457812
6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine
CID 122457793
[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]methanol
CID 122457505

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine?
The IUPAC name of N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine (CID 122495593) is N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine.
What is the SMILES notation for N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine?
The canonical SMILES for N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine is c1ccc2oc(-c3cnnc4ccc(CNc5ccncc5)cc34)cc2c1.
What is the InChIKey of N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine?
The InChIKey is BSFGVWXIFIIRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c1-2-4-21-16(3-1)12-22(27-21)19-14-25-26-20-6-5-15(11-18(19)20)13-24-17-7-9-23-10-8-17/h1-12,14H,13H2,(H,23,24).
What are the key properties of N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine?
N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine has a molecular weight of 352.40 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine is sourced from PubChem (CID 122495593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).