N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C59H64F6N16O5 — CID 130339763

IUPACN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4cc(C5CC5CN(C)CCN(C)c5cc(OC)c(Nc6ncc(C(F)(F)F)c(-n7c(C)nc8cc(OC(F)(F)F)ccc87)n6)cc5NC(=O)C=C)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C59H64F6N16O5/c1-12-53(82)70-42-27-44(50(84-10)29-48(42)78(8)22-20-76(5)6)72-56-66-19-18-52(74-56)80-33(3)68-40-25-35(14-16-46(40)80)38-24-36(38)32-77(7)21-23-79(9)49-30-51(85-11)45(28-43(49)71-54(83)13-2)73-57-67-31-39(58(60,61)62)55(75-57)81-34(4)69-41-26-37(15-17-47(41)81)86-59(63,64)65/h12-19,25-31,36,38H,1-2,20-24,32H2,3-11H3,(H,70,82)(H,71,83)(H,66,72,74)(H,67,73,75)
InChIKeyBOFIMIIOIYDUTO-UHFFFAOYSA-N
MW1191.26 g/mol
LogP10.40
Rot. Bonds24

About N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 130339763) has the molecular formula C59H64F6N16O5 and a molecular weight of 1191.26 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID130339763
Molecular FormulaC59H64F6N16O5
Molecular Weight1191.26 g/mol
Exact Mass1190.51
IUPAC NameN-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4cc(C5CC5CN(C)CCN(C)c5cc(OC)c(Nc6ncc(C(F)(F)F)c(-n7c(C)nc8cc(OC(F)(F)F)ccc87)n6)cc5NC(=O)C=C)ccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIInChI=1S/C59H64F6N16O5/c1-12-53(82)70-42-27-44(50(84-10)29-48(42)78(8)22-20-76(5)6)72-56-66-19-18-52(74-56)80-33(3)68-40-25-35(14-16-46(40)80)38-24-36(38)32-77(7)21-23-79(9)49-30-51(85-11)45(28-43(49)71-54(83)13-2)73-57-67-31-39(58(60,61)62)55(75-57)81-34(4)69-41-26-37(15-17-47(41)81)86-59(63,64)65/h12-19,25-31,36,38H,1-2,20-24,32H2,3-11H3,(H,70,82)(H,71,83)(H,66,72,74)(H,67,73,75)
InChIKeyBOFIMIIOIYDUTO-UHFFFAOYSA-N
XLogP10.40
TPSA210.11 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001191.26
LogP ≤ 510.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide 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-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 130339763) is N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(-n3c(C)nc4cc(C5CC5CN(C)CCN(C)c5cc(OC)c(Nc6ncc(C(F)(F)F)c(-n7c(C)nc8cc(OC(F)(F)F)ccc87)n6)cc5NC(=O)C=C)ccc43)n2)c(OC)cc1N(C)CCN(C)C.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is BOFIMIIOIYDUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64F6N16O5/c1-12-53(82)70-42-27-44(50(84-10)29-48(42)78(8)22-20-76(5)6)72-56-66-19-18-52(74-56)80-33(3)68-40-25-35(14-16-46(40)80)38-24-36(38)32-77(7)21-23-79(9)49-30-51(85-11)45(28-43(49)71-54(83)13-2)73-57-67-31-39(58(60,61)62)55(75-57)81-34(4)69-41-26-37(15-17-47(41)81)86-59(63,64)65/h12-19,25-31,36,38H,1-2,20-24,32H2,3-11H3,(H,70,82)(H,71,83)(H,66,72,74)(H,67,73,75).
What are the key properties of N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1191.26 g/mol, XLogP of 10.40, 24 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[5-[2-[[2-[5-methoxy-N-methyl-4-[[4-[2-methyl-5-(trifluoromethoxy)benzimidazol-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylamino]methyl]cyclopropyl]-2-methylbenzimidazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 130339763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).