N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide

C45H47F2N7O2 — CID 89330632

IUPACN-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide
SMILESC=C/C(=C(/c1ccnc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OC)n1)N1C=CC(C)=CC1=C)c1cccc(C(=O)Nc2c(F)cccc2F)c1
InChIInChI=1S/C45H47F2N7O2/c1-5-36(32-11-9-12-33(28-32)44(55)51-42-37(46)13-10-14-38(42)47)43(54-26-18-30(2)27-31(54)3)40-17-21-48-45(50-40)49-39-16-15-35(29-41(39)56-4)53-24-19-34(20-25-53)52-22-7-6-8-23-52/h5,9-18,21,26-29,34H,1,3,6-8,19-20,22-25H2,2,4H3,(H,51,55)(H,48,49,50)/b43-36+
InChIKeyPLOKHNXOJGKBDH-MJUMFWDOSA-N
MW755.91 g/mol
LogP9.56
Rot. Bonds11

About N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide (PubChem CID 89330632) has the molecular formula C45H47F2N7O2 and a molecular weight of 755.91 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide
PubChem CID89330632
Molecular FormulaC45H47F2N7O2
Molecular Weight755.91 g/mol
Exact Mass755.38
IUPAC NameN-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide
SMILESC=C/C(=C(/c1ccnc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OC)n1)N1C=CC(C)=CC1=C)c1cccc(C(=O)Nc2c(F)cccc2F)c1
InChIInChI=1S/C45H47F2N7O2/c1-5-36(32-11-9-12-33(28-32)44(55)51-42-37(46)13-10-14-38(42)47)43(54-26-18-30(2)27-31(54)3)40-17-21-48-45(50-40)49-39-16-15-35(29-41(39)56-4)53-24-19-34(20-25-53)52-22-7-6-8-23-52/h5,9-18,21,26-29,34H,1,3,6-8,19-20,22-25H2,2,4H3,(H,51,55)(H,48,49,50)/b43-36+
InChIKeyPLOKHNXOJGKBDH-MJUMFWDOSA-N
XLogP9.56
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.91
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide (CID 89330632) is N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide is C=C/C(=C(/c1ccnc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OC)n1)N1C=CC(C)=CC1=C)c1cccc(C(=O)Nc2c(F)cccc2F)c1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide?
The InChIKey is PLOKHNXOJGKBDH-MJUMFWDOSA-N. The full InChI is InChI=1S/C45H47F2N7O2/c1-5-36(32-11-9-12-33(28-32)44(55)51-42-37(46)13-10-14-38(42)47)43(54-26-18-30(2)27-31(54)3)40-17-21-48-45(50-40)49-39-16-15-35(29-41(39)56-4)53-24-19-34(20-25-53)52-22-7-6-8-23-52/h5,9-18,21,26-29,34H,1,3,6-8,19-20,22-25H2,2,4H3,(H,51,55)(H,48,49,50)/b43-36+.
What are the key properties of N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide has a molecular weight of 755.91 g/mol, XLogP of 9.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[(1E)-1-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]-1-(4-methyl-2-methylidene-1-pyridinyl)buta-1,3-dien-2-yl]benzamide is sourced from PubChem (CID 89330632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).