[2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone

C39H40N14O2S3 — CID 143756875

About [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone

[2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone (PubChem CID 143756875) has the molecular formula C39H40N14O2S3 and a molecular weight of 833.05 g/mol. Its IUPAC name is [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone.

Molecular Properties

• Compound Name: [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone
• PubChem CID: 143756875
• Molecular Formula: C39H40N14O2S3
• Molecular Weight: 833.05 g/mol
• Exact Mass: 832.26
• IUPAC Name: [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone
• SMILES: Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC3)c(C(=O)N3CCCCC3c3csc(-c4cnc5c(Nc6cc(CO)ns6)nc(C)cn45)n3)s2)n1
• InChI: InChI=1S/C39H40N14O2S3/c1-22-17-52-29(25-13-42-43-14-25)15-40-36(52)34(44-22)47-31-11-24(19-50-8-5-6-9-50)33(57-31)39(55)51-10-4-3-7-28(51)27-21-56-38(46-27)30-16-41-37-35(45-23(2)18-53(30)37)48-32-12-26(20-54)49-58-32/h11-18,21,28,54H,3-10,19-20H2,1-2H3,(H,42,43)(H,44,47)(H,45,48)
• InChIKey: UZQUBOOXQJLRCN-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 182.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.05
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone?

The IUPAC name of [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone (CID 143756875) is [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone.

What is the SMILES notation for [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone?

The canonical SMILES for [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone is Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC3)c(C(=O)N3CCCCC3c3csc(-c4cnc5c(Nc6cc(CO)ns6)nc(C)cn45)n3)s2)n1.

What is the InChIKey of [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone?

The InChIKey is UZQUBOOXQJLRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N14O2S3/c1-22-17-52-29(25-13-42-43-14-25)15-40-36(52)34(44-22)47-31-11-24(19-50-8-5-6-9-50)33(57-31)39(55)51-10-4-3-7-28(51)27-21-56-38(46-27)30-16-41-37-35(45-23(2)18-53(30)37)48-32-12-26(20-54)49-58-32/h11-18,21,28,54H,3-10,19-20H2,1-2H3,(H,42,43)(H,44,47)(H,45,48).

What are the key properties of [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone?

[2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone has a molecular weight of 833.05 g/mol, XLogP of 7.36, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[8-[[3-(hydroxymethyl)-1,2-thiazol-5-yl]amino]-6-methylimidazo[1,2-a]pyrazin-3-yl]-1,3-thiazol-4-yl]piperidin-1-yl]-[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-3-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 143756875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).