2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

C72H67FN16O6 — CID 139565416

IUPAC2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESC=C(C/C(C)=C/C(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2/C=C/C(=O)Nc2cccc(Nc3nc(Nc4ccccc4)ncc3C(=O)NCc3ccc(OC)cc3)c2)c1)C(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1
InChIInChI=1S/C72H67FN16O6/c1-46(36-47(2)68(92)82-57-25-14-24-56(40-57)81-67-62(73)45-77-72(88-67)85-58-26-15-27-60(41-58)95-35-34-89(3)4)37-63(90)49-16-12-21-53(38-49)79-65-50(43-75-70(86-65)83-51-17-8-6-9-18-51)30-33-64(91)78-54-22-13-23-55(39-54)80-66-61(44-76-71(87-66)84-52-19-10-7-11-20-52)69(93)74-42-48-28-31-59(94-5)32-29-48/h6-33,37-41,43-45H,2,34-36,42H2,1,3-5H3,(H,74,93)(H,78,91)(H,82,92)(H2,75,79,83,86)(H2,76,80,84,87)(H2,77,81,85,88)/b33-30+,46-37+
InChIKeyBOVVDWYHWLRHGN-XVFFFLJHSA-N
MW1271.43 g/mol
LogP13.90
Rot. Bonds29

About 2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide

2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide (PubChem CID 139565416) has the molecular formula C72H67FN16O6 and a molecular weight of 1271.43 g/mol. Its IUPAC name is 2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
PubChem CID139565416
Molecular FormulaC72H67FN16O6
Molecular Weight1271.43 g/mol
Exact Mass1270.54
IUPAC Name2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide
SMILESC=C(C/C(C)=C/C(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2/C=C/C(=O)Nc2cccc(Nc3nc(Nc4ccccc4)ncc3C(=O)NCc3ccc(OC)cc3)c2)c1)C(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1
InChIInChI=1S/C72H67FN16O6/c1-46(36-47(2)68(92)82-57-25-14-24-56(40-57)81-67-62(73)45-77-72(88-67)85-58-26-15-27-60(41-58)95-35-34-89(3)4)37-63(90)49-16-12-21-53(38-49)79-65-50(43-75-70(86-65)83-51-17-8-6-9-18-51)30-33-64(91)78-54-22-13-23-55(39-54)80-66-61(44-76-71(87-66)84-52-19-10-7-11-20-52)69(93)74-42-48-28-31-59(94-5)32-29-48/h6-33,37-41,43-45H,2,34-36,42H2,1,3-5H3,(H,74,93)(H,78,91)(H,82,92)(H2,75,79,83,86)(H2,76,80,84,87)(H2,77,81,85,88)/b33-30+,46-37+
InChIKeyBOVVDWYHWLRHGN-XVFFFLJHSA-N
XLogP13.90
TPSA275.59 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001271.43
LogP ≤ 513.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide 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 2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide (CID 139565416) is 2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide is C=C(C/C(C)=C/C(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2/C=C/C(=O)Nc2cccc(Nc3nc(Nc4ccccc4)ncc3C(=O)NCc3ccc(OC)cc3)c2)c1)C(=O)Nc1cccc(Nc2nc(Nc3cccc(OCCN(C)C)c3)ncc2F)c1.
What is the InChIKey of 2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
The InChIKey is BOVVDWYHWLRHGN-XVFFFLJHSA-N. The full InChI is InChI=1S/C72H67FN16O6/c1-46(36-47(2)68(92)82-57-25-14-24-56(40-57)81-67-62(73)45-77-72(88-67)85-58-26-15-27-60(41-58)95-35-34-89(3)4)37-63(90)49-16-12-21-53(38-49)79-65-50(43-75-70(86-65)83-51-17-8-6-9-18-51)30-33-64(91)78-54-22-13-23-55(39-54)80-66-61(44-76-71(87-66)84-52-19-10-7-11-20-52)69(93)74-42-48-28-31-59(94-5)32-29-48/h6-33,37-41,43-45H,2,34-36,42H2,1,3-5H3,(H,74,93)(H,78,91)(H,82,92)(H2,75,79,83,86)(H2,76,80,84,87)(H2,77,81,85,88)/b33-30+,46-37+.
What are the key properties of 2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide?
2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide has a molecular weight of 1271.43 g/mol, XLogP of 13.90, 29 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-[3-[[(E)-3-[2-anilino-4-[3-[(2E)-5-[[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]carbamoyl]-3-methylhexa-2,5-dienoyl]anilino]pyrimidin-5-yl]prop-2-enoyl]amino]anilino]-N-[(4-methoxyphenyl)methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 139565416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).