N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide

C47H33ClF2N12O4 — CID 167248147

About N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide

N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 167248147) has the molecular formula C47H33ClF2N12O4 and a molecular weight of 903.31 g/mol. Its IUPAC name is N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide
• PubChem CID: 167248147
• Molecular Formula: C47H33ClF2N12O4
• Molecular Weight: 903.31 g/mol
• Exact Mass: 902.24
• IUPAC Name: N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(-c2nc(N)nc(/N=C/C(=O)Nc3ccc(-c4ncnc(Cl)c4-c4ccc(Oc5nccc(C)n5)c(F)c4)cc3)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1
• InChI: InChI=1S/C47H33ClF2N12O4/c1-4-37(63)59-31-13-7-28(8-14-31)42-40(30-10-16-36(34(50)22-30)66-47-53-20-18-26(3)58-47)44(62-45(51)61-42)54-23-38(64)60-32-11-5-27(6-12-32)41-39(43(48)56-24-55-41)29-9-15-35(33(49)21-29)65-46-52-19-17-25(2)57-46/h4-24H,1H2,2-3H3,(H,59,63)(H,60,64)(H2,51,61,62)/b54-23+
• InChIKey: PLVYNXKCYITOHZ-VZRGUMAGSA-N
• XLogP: 9.70
• TPSA: 218.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.31
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide (CID 167248147) is N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2nc(N)nc(/N=C/C(=O)Nc3ccc(-c4ncnc(Cl)c4-c4ccc(Oc5nccc(C)n5)c(F)c4)cc3)c2-c2ccc(Oc3nccc(C)n3)c(F)c2)cc1.

What is the InChIKey of N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide?

The InChIKey is PLVYNXKCYITOHZ-VZRGUMAGSA-N. The full InChI is InChI=1S/C47H33ClF2N12O4/c1-4-37(63)59-31-13-7-28(8-14-31)42-40(30-10-16-36(34(50)22-30)66-47-53-20-18-26(3)58-47)44(62-45(51)61-42)54-23-38(64)60-32-11-5-27(6-12-32)41-39(43(48)56-24-55-41)29-9-15-35(33(49)21-29)65-46-52-19-17-25(2)57-46/h4-24H,1H2,2-3H3,(H,59,63)(H,60,64)(H2,51,61,62)/b54-23+.

What are the key properties of N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide?

N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 903.31 g/mol, XLogP of 9.70, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-amino-6-[[2-[4-[6-chloro-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]anilino]-2-oxoethylidene]amino]-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]pyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 167248147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).