ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C25H32N8O3S — CID 175354657

About ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 175354657) has the molecular formula C25H32N8O3S and a molecular weight of 524.65 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 175354657
• Molecular Formula: C25H32N8O3S
• Molecular Weight: 524.65 g/mol
• Exact Mass: 524.23
• IUPAC Name: ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(NCc3ccc(NC(C)C)cc3)cc(N3CCNC(=O)C3)n2)nc1C
• InChI: InChI=1S/C25H32N8O3S/c1-5-36-23(35)22-16(4)29-25(37-22)32-24-30-19(12-20(31-24)33-11-10-26-21(34)14-33)27-13-17-6-8-18(9-7-17)28-15(2)3/h6-9,12,15,28H,5,10-11,13-14H2,1-4H3,(H,26,34)(H2,27,29,30,31,32)
• InChIKey: CCEYZGCRCRJVDN-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 133.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.65
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 175354657) is ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(NCc3ccc(NC(C)C)cc3)cc(N3CCNC(=O)C3)n2)nc1C.

What is the InChIKey of ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is CCEYZGCRCRJVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O3S/c1-5-36-23(35)22-16(4)29-25(37-22)32-24-30-19(12-20(31-24)33-11-10-26-21(34)14-33)27-13-17-6-8-18(9-7-17)28-15(2)3/h6-9,12,15,28H,5,10-11,13-14H2,1-4H3,(H,26,34)(H2,27,29,30,31,32).

What are the key properties of ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 524.65 g/mol, XLogP of 3.53, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[4-(3-oxopiperazin-1-yl)-6-[[4-(propan-2-ylamino)phenyl]methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 175354657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).