3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine

C27H27N7 — CID 136502435

IUPAC3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine
SMILESCc1cc(Nc2cccc(Nc3ccc(N4CCCCC4)nc3)c2)c2c(ccc3ncnc32)[nH]1
InChIInChI=1S/C27H27N7/c1-18-14-24(26-22(31-18)9-10-23-27(26)30-17-29-23)33-20-7-5-6-19(15-20)32-21-8-11-25(28-16-21)34-12-3-2-4-13-34/h5-11,14-17,31-33H,2-4,12-13H2,1H3
InChIKeyMFWUVNMBAFSHCJ-UHFFFAOYSA-N
MW449.56 g/mol
LogP6.29
Rot. Bonds5

About 3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine

3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine (PubChem CID 136502435) has the molecular formula C27H27N7 and a molecular weight of 449.56 g/mol. Its IUPAC name is 3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine
PubChem CID136502435
Molecular FormulaC27H27N7
Molecular Weight449.56 g/mol
Exact Mass449.23
IUPAC Name3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine
SMILESCc1cc(Nc2cccc(Nc3ccc(N4CCCCC4)nc3)c2)c2c(ccc3ncnc32)[nH]1
InChIInChI=1S/C27H27N7/c1-18-14-24(26-22(31-18)9-10-23-27(26)30-17-29-23)33-20-7-5-6-19(15-20)32-21-8-11-25(28-16-21)34-12-3-2-4-13-34/h5-11,14-17,31-33H,2-4,12-13H2,1H3
InChIKeyMFWUVNMBAFSHCJ-UHFFFAOYSA-N
XLogP6.29
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.56
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine (CID 136502435) is 3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine is Cc1cc(Nc2cccc(Nc3ccc(N4CCCCC4)nc3)c2)c2c(ccc3ncnc32)[nH]1.
What is the InChIKey of 3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine?
The InChIKey is MFWUVNMBAFSHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7/c1-18-14-24(26-22(31-18)9-10-23-27(26)30-17-29-23)33-20-7-5-6-19(15-20)32-21-8-11-25(28-16-21)34-12-3-2-4-13-34/h5-11,14-17,31-33H,2-4,12-13H2,1H3.
What are the key properties of 3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine?
3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine has a molecular weight of 449.56 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(7-methyl-6H-imidazo[4,5-f]quinolin-9-yl)-1-N-(6-piperidin-1-yl-3-pyridinyl)benzene-1,3-diamine is sourced from PubChem (CID 136502435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).