N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine

C46H39N15S — CID 71197085

About N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine

N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine (PubChem CID 71197085) has the molecular formula C46H39N15S and a molecular weight of 833.99 g/mol. Its IUPAC name is N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine.

Molecular Properties

• Compound Name: N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine
• PubChem CID: 71197085
• Molecular Formula: C46H39N15S
• Molecular Weight: 833.99 g/mol
• Exact Mass: 833.32
• IUPAC Name: N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine
• SMILES: Cn1cc(-c2cnc3c(Nc4cc5cccc(-n6cc(-c7cnc8c(Nc9ccc%10ncccc%10c9)nc(C9=CCCNC9)cn78)cn6)c5s4)nc(C4=CCCNC4)cn23)cn1
• InChI: InChI=1S/C46H39N15S/c1-58-24-32(20-52-58)39-22-51-46-44(56-37(27-59(39)46)31-9-4-14-48-19-31)57-41-17-29-6-2-10-38(42(29)62-41)61-25-33(21-53-61)40-23-50-45-43(54-34-11-12-35-28(16-34)7-5-15-49-35)55-36(26-60(40)45)30-8-3-13-47-18-30/h2,5-12,15-17,20-27,47-48H,3-4,13-14,18-19H2,1H3,(H,54,55)(H,56,57)
• InChIKey: XXLKSUXONVMDCJ-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 157.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.99
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine?

The IUPAC name of N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine (CID 71197085) is N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine.

What is the SMILES notation for N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine?

The canonical SMILES for N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine is Cn1cc(-c2cnc3c(Nc4cc5cccc(-n6cc(-c7cnc8c(Nc9ccc%10ncccc%10c9)nc(C9=CCCNC9)cn78)cn6)c5s4)nc(C4=CCCNC4)cn23)cn1.

What is the InChIKey of N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine?

The InChIKey is XXLKSUXONVMDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N15S/c1-58-24-32(20-52-58)39-22-51-46-44(56-37(27-59(39)46)31-9-4-14-48-19-31)57-41-17-29-6-2-10-38(42(29)62-41)61-25-33(21-53-61)40-23-50-45-43(54-34-11-12-35-28(16-34)7-5-15-49-35)55-36(26-60(40)45)30-8-3-13-47-18-30/h2,5-12,15-17,20-27,47-48H,3-4,13-14,18-19H2,1H3,(H,54,55)(H,56,57).

What are the key properties of N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine?

N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine has a molecular weight of 833.99 g/mol, XLogP of 8.03, 9 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[[3-(1-methylpyrazol-4-yl)-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1-benzothiophen-7-yl]pyrazol-4-yl]-6-(1,2,3,6-tetrahydropyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]quinolin-6-amine is sourced from PubChem (CID 71197085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).