N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine

C31H32N8S — CID 126564649

About N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine

N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine (PubChem CID 126564649) has the molecular formula C31H32N8S and a molecular weight of 548.72 g/mol. Its IUPAC name is N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine
• PubChem CID: 126564649
• Molecular Formula: C31H32N8S
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.25
• IUPAC Name: N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine
• SMILES: C=C(CC1CCNCC1)Nc1cncc(-c2ccc(NC)c(C(=C)c3nc4c(-c5ccsc5)nccc4[nH]3)n2)c1
• InChI: InChI=1S/C31H32N8S/c1-19(14-21-6-10-33-11-7-21)36-24-15-23(16-34-17-24)25-4-5-26(32-3)28(37-25)20(2)31-38-27-8-12-35-29(30(27)39-31)22-9-13-40-18-22/h4-5,8-9,12-13,15-18,21,32-33,36H,1-2,6-7,10-11,14H2,3H3,(H,38,39)
• InChIKey: KYXJRZFCPHMNPC-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 103.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine?

The IUPAC name of N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine (CID 126564649) is N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine.

What is the SMILES notation for N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine?

The canonical SMILES for N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine is C=C(CC1CCNCC1)Nc1cncc(-c2ccc(NC)c(C(=C)c3nc4c(-c5ccsc5)nccc4[nH]3)n2)c1.

What is the InChIKey of N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine?

The InChIKey is KYXJRZFCPHMNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8S/c1-19(14-21-6-10-33-11-7-21)36-24-15-23(16-34-17-24)25-4-5-26(32-3)28(37-25)20(2)31-38-27-8-12-35-29(30(27)39-31)22-9-13-40-18-22/h4-5,8-9,12-13,15-18,21,32-33,36H,1-2,6-7,10-11,14H2,3H3,(H,38,39).

What are the key properties of N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine?

N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine has a molecular weight of 548.72 g/mol, XLogP of 6.56, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-[1-(4-thiophen-3-yl-1H-imidazo[4,5-c]pyridin-2-yl)ethenyl]pyridin-3-amine is sourced from PubChem (CID 126564649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).