N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide

C52H38FN11O6 — CID 123147800

About N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide

N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 123147800) has the molecular formula C52H38FN11O6 and a molecular weight of 931.95 g/mol. Its IUPAC name is N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
• PubChem CID: 123147800
• Molecular Formula: C52H38FN11O6
• Molecular Weight: 931.95 g/mol
• Exact Mass: 931.30
• IUPAC Name: N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide
• SMILES: C=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(OCC3=CC(=C(C#N)C(=O)Nc4cccc(Oc5ncnc(N)c5-c5ccc(OCc6cccc(F)c6)cc5)c4)CC=C3)nc2)c1
• InChI: InChI=1S/C52H38FN11O6/c1-31(24-54)49(65)63-38-10-4-12-41(22-38)70-52-46(48(57)60-30-62-52)36-16-19-44(58-26-36)68-28-32-6-2-8-35(20-32)43(25-55)50(66)64-39-11-5-13-42(23-39)69-51-45(47(56)59-29-61-51)34-14-17-40(18-15-34)67-27-33-7-3-9-37(53)21-33/h2-7,9-23,26,29-30H,1,8,27-28H2,(H,63,65)(H,64,66)(H2,56,59,61)(H2,57,60,62)
• InChIKey: ABMSIYHATPLMLS-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 259.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.95
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?

The IUPAC name of N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide (CID 123147800) is N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide.

What is the SMILES notation for N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?

The canonical SMILES for N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide is C=C(C#N)C(=O)Nc1cccc(Oc2ncnc(N)c2-c2ccc(OCC3=CC(=C(C#N)C(=O)Nc4cccc(Oc5ncnc(N)c5-c5ccc(OCc6cccc(F)c6)cc5)c4)CC=C3)nc2)c1.

What is the InChIKey of N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?

The InChIKey is ABMSIYHATPLMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38FN11O6/c1-31(24-54)49(65)63-38-10-4-12-41(22-38)70-52-46(48(57)60-30-62-52)36-16-19-44(58-26-36)68-28-32-6-2-8-35(20-32)43(25-55)50(66)64-39-11-5-13-42(23-39)69-51-45(47(56)59-29-61-51)34-14-17-40(18-15-34)67-27-33-7-3-9-37(53)21-33/h2-7,9-23,26,29-30H,1,8,27-28H2,(H,63,65)(H,64,66)(H2,56,59,61)(H2,57,60,62).

What are the key properties of N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide?

N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 931.95 g/mol, XLogP of 9.20, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-5-[6-[[3-[2-[3-[6-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]pyrimidin-4-yl]oxyanilino]-1-cyano-2-oxoethylidene]cyclohexa-1,5-dien-1-yl]methoxy]-3-pyridinyl]pyrimidin-4-yl]oxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 123147800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).