N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine

C28H30N10S — CID 59503644

About N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine

N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine (PubChem CID 59503644) has the molecular formula C28H30N10S and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine.

Molecular Properties

• Compound Name: N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine
• PubChem CID: 59503644
• Molecular Formula: C28H30N10S
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.24
• IUPAC Name: N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine
• SMILES: Cc1cn2c(-c3cnn(Cc4nc5ccccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1
• InChI: InChI=1S/C28H30N10S/c1-18-6-5-9-36(13-18)16-21-10-26(39-35-21)34-27-28-29-12-24(38(28)14-19(2)31-27)20-11-30-37(15-20)17-25-32-22-7-3-4-8-23(22)33-25/h3-4,7-8,10-12,14-15,18H,5-6,9,13,16-17H2,1-2H3,(H,31,34)(H,32,33)
• InChIKey: VSDJQVBNLIHGKB-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 104.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine?

The IUPAC name of N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine (CID 59503644) is N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine.

What is the SMILES notation for N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine?

The canonical SMILES for N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine is Cc1cn2c(-c3cnn(Cc4nc5ccccc5[nH]4)c3)cnc2c(Nc2cc(CN3CCCC(C)C3)ns2)n1.

What is the InChIKey of N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine?

The InChIKey is VSDJQVBNLIHGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N10S/c1-18-6-5-9-36(13-18)16-21-10-26(39-35-21)34-27-28-29-12-24(38(28)14-19(2)31-27)20-11-30-37(15-20)17-25-32-22-7-3-4-8-23(22)33-25/h3-4,7-8,10-12,14-15,18H,5-6,9,13,16-17H2,1-2H3,(H,31,34)(H,32,33).

What are the key properties of N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine?

N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine has a molecular weight of 538.69 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(1H-benzimidazol-2-ylmethyl)pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-amine is sourced from PubChem (CID 59503644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).