N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine

C27H29N5S — CID 171504165

IUPACN-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine
SMILESCNCc1ccccc1-c1ccc(CNc2cnnc3ccc(C4=CCN(C)CC4)cc23)s1
InChIInChI=1S/C27H29N5S/c1-28-16-21-5-3-4-6-23(21)27-10-8-22(33-27)17-29-26-18-30-31-25-9-7-20(15-24(25)26)19-11-13-32(2)14-12-19/h3-11,15,18,28H,12-14,16-17H2,1-2H3,(H,29,31)
InChIKeyVFYMQHHBJYOHKV-UHFFFAOYSA-N
MW455.63 g/mol
LogP5.41
Rot. Bonds7

About N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine

N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine (PubChem CID 171504165) has the molecular formula C27H29N5S and a molecular weight of 455.63 g/mol. Its IUPAC name is N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine.

Molecular Properties

Compound NameN-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine
PubChem CID171504165
Molecular FormulaC27H29N5S
Molecular Weight455.63 g/mol
Exact Mass455.21
IUPAC NameN-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine
SMILESCNCc1ccccc1-c1ccc(CNc2cnnc3ccc(C4=CCN(C)CC4)cc23)s1
InChIInChI=1S/C27H29N5S/c1-28-16-21-5-3-4-6-23(21)27-10-8-22(33-27)17-29-26-18-30-31-25-9-7-20(15-24(25)26)19-11-13-32(2)14-12-19/h3-11,15,18,28H,12-14,16-17H2,1-2H3,(H,29,31)
InChIKeyVFYMQHHBJYOHKV-UHFFFAOYSA-N
XLogP5.41
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.63
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine?
The IUPAC name of N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine (CID 171504165) is N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine.
What is the SMILES notation for N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine?
The canonical SMILES for N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine is CNCc1ccccc1-c1ccc(CNc2cnnc3ccc(C4=CCN(C)CC4)cc23)s1.
What is the InChIKey of N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine?
The InChIKey is VFYMQHHBJYOHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5S/c1-28-16-21-5-3-4-6-23(21)27-10-8-22(33-27)17-29-26-18-30-31-25-9-7-20(15-24(25)26)19-11-13-32(2)14-12-19/h3-11,15,18,28H,12-14,16-17H2,1-2H3,(H,29,31).
What are the key properties of N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine?
N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine has a molecular weight of 455.63 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(methylaminomethyl)phenyl]thiophen-2-yl]methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)cinnolin-4-amine is sourced from PubChem (CID 171504165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).