4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one

C35H40FN9O4 — CID 139420915

About 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one

4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one (PubChem CID 139420915) has the molecular formula C35H40FN9O4 and a molecular weight of 669.76 g/mol. Its IUPAC name is 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one
• PubChem CID: 139420915
• Molecular Formula: C35H40FN9O4
• Molecular Weight: 669.76 g/mol
• Exact Mass: 669.32
• IUPAC Name: 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one
• SMILES: COc1cc(Nc2ncc(C#Cc3c(F)c(OC)cc(OC)c3-n3ccc(N)nc3=O)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C35H40FN9O4/c1-42-15-17-43(18-16-42)25-9-12-44(13-10-25)27-8-6-24(19-28(27)47-2)40-34-38-21-23(22-39-34)5-7-26-32(36)29(48-3)20-30(49-4)33(26)45-14-11-31(37)41-35(45)46/h6,8,11,14,19-22,25H,9-10,12-13,15-18H2,1-4H3,(H2,37,41,46)(H,38,39,40)
• InChIKey: RKCDIINBCQXKBD-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 136.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.76
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one (CID 139420915) is 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one is COc1cc(Nc2ncc(C#Cc3c(F)c(OC)cc(OC)c3-n3ccc(N)nc3=O)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one?

The InChIKey is RKCDIINBCQXKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN9O4/c1-42-15-17-43(18-16-42)25-9-12-44(13-10-25)27-8-6-24(19-28(27)47-2)40-34-38-21-23(22-39-34)5-7-26-32(36)29(48-3)20-30(49-4)33(26)45-14-11-31(37)41-35(45)46/h6,8,11,14,19-22,25H,9-10,12-13,15-18H2,1-4H3,(H2,37,41,46)(H,38,39,40).

What are the key properties of 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one?

4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one has a molecular weight of 669.76 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[3-fluoro-4,6-dimethoxy-2-[2-[2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]ethynyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 139420915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).