N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide

C30H31FN8O4S2 — CID 168867741

About N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide

N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (PubChem CID 168867741) has the molecular formula C30H31FN8O4S2 and a molecular weight of 650.76 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
• PubChem CID: 168867741
• Molecular Formula: C30H31FN8O4S2
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.19
• IUPAC Name: N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(-c4cnn(C)c4)c(N4CCOCC4)cc3OC)n2)s1
• InChI: InChI=1S/C30H31FN8O4S2/c1-4-45(40,41)37-30-36-27(19-5-7-21(31)8-6-19)28(44-30)23-9-10-32-29(34-23)35-24-15-22(20-17-33-38(2)18-20)25(16-26(24)42-3)39-11-13-43-14-12-39/h5-10,15-18H,4,11-14H2,1-3H3,(H,36,37)(H,32,34,35)
• InChIKey: KSQFQOOKCXGSKO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 136.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?

The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide (CID 168867741) is N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide.

What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?

The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide is CCS(=O)(=O)Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3cc(-c4cnn(C)c4)c(N4CCOCC4)cc3OC)n2)s1.

What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?

The InChIKey is KSQFQOOKCXGSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O4S2/c1-4-45(40,41)37-30-36-27(19-5-7-21(31)8-6-19)28(44-30)23-9-10-32-29(34-23)35-24-15-22(20-17-33-38(2)18-20)25(16-26(24)42-3)39-11-13-43-14-12-39/h5-10,15-18H,4,11-14H2,1-3H3,(H,36,37)(H,32,34,35).

What are the key properties of N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide?

N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide has a molecular weight of 650.76 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-fluorophenyl)-5-[2-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylanilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]ethanesulfonamide is sourced from PubChem (CID 168867741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).