ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C24H37N7O3S — CID 87421863

About ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87421863) has the molecular formula C24H37N7O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87421863
• Molecular Formula: C24H37N7O3S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.27
• IUPAC Name: ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(N3CCN(C(C)C)CC3)cc(N3CCCC(CO)C3)n2)nc1C
• InChI: InChI=1S/C24H37N7O3S/c1-5-34-22(33)21-17(4)25-24(35-21)28-23-26-19(30-11-9-29(10-12-30)16(2)3)13-20(27-23)31-8-6-7-18(14-31)15-32/h13,16,18,32H,5-12,14-15H2,1-4H3,(H,25,26,27,28)
• InChIKey: VMGPRPJTCJKDEP-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87421863) is ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCN(C(C)C)CC3)cc(N3CCCC(CO)C3)n2)nc1C.

What is the InChIKey of ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is VMGPRPJTCJKDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N7O3S/c1-5-34-22(33)21-17(4)25-24(35-21)28-23-26-19(30-11-9-29(10-12-30)16(2)3)13-20(27-23)31-8-6-7-18(14-31)15-32/h13,16,18,32H,5-12,14-15H2,1-4H3,(H,25,26,27,28).

What are the key properties of ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 503.67 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[3-(hydroxymethyl)piperidin-1-yl]-6-(4-propan-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87421863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).