ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C31H43N7O4S — CID 87421859

About ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87421859) has the molecular formula C31H43N7O4S and a molecular weight of 609.80 g/mol. Its IUPAC name is ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87421859
• Molecular Formula: C31H43N7O4S
• Molecular Weight: 609.80 g/mol
• Exact Mass: 609.31
• IUPAC Name: ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(-c3ccc(C(=O)N(CC)N(C(C)C)C(C)C)cc3)cc(N3CCC(O)CC3)n2)nc1C
• InChI: InChI=1S/C31H43N7O4S/c1-8-37(38(19(3)4)20(5)6)28(40)23-12-10-22(11-13-23)25-18-26(36-16-14-24(39)15-17-36)34-30(33-25)35-31-32-21(7)27(43-31)29(41)42-9-2/h10-13,18-20,24,39H,8-9,14-17H2,1-7H3,(H,32,33,34,35)
• InChIKey: FDDFYSVCOQPXKQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.80
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87421859) is ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(-c3ccc(C(=O)N(CC)N(C(C)C)C(C)C)cc3)cc(N3CCC(O)CC3)n2)nc1C.

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

The InChIKey is FDDFYSVCOQPXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O4S/c1-8-37(38(19(3)4)20(5)6)28(40)23-12-10-22(11-13-23)25-18-26(36-16-14-24(39)15-17-36)34-30(33-25)35-31-32-21(7)27(43-31)29(41)42-9-2/h10-13,18-20,24,39H,8-9,14-17H2,1-7H3,(H,32,33,34,35).

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

ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 609.80 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[4-[[di(propan-2-yl)amino]-ethylcarbamoyl]phenyl]-6-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87421859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).