5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide

C113H99F2N19O14 — CID 157233823

IUPAC5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide
SMILESC=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)c4ccc5c(c4)OC(F)(F)O5)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cccc(NC(=O)c4cccc(C)c4)c3)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3ccccc3C)cn2)c1
InChIInChI=1S/C31H25F2N5O4.C31H29N5O5.C29H25N5O3.C22H20N4O2/c1-4-29(39)37-22-7-5-6-20(12-22)13-28-34-16-24(17-35-28)38-30(40)25-15-23(10-8-18(25)2)36-19(3)21-9-11-26-27(14-21)42-31(32,33)41-26;1-5-29(37)34-22-8-6-7-20(11-22)12-28-32-17-24(18-33-28)36-31(39)27-15-23(10-9-19(27)2)35-30(38)21-13-25(40-3)16-26(14-21)41-4;1-3-27(35)32-23-11-5-8-20(14-23)15-26-30-17-25(18-31-26)34-29(37)22-10-6-12-24(16-22)33-28(36)21-9-4-7-19(2)13-21;1-3-21(27)25-17-9-6-8-16(11-17)12-20-23-13-18(14-24-20)26-22(28)19-10-5-4-7-15(19)2/h4-12,14-17,36H,1,3,13H2,2H3,(H,37,39)(H,38,40);5-11,13-18H,1,12H2,2-4H3,(H,34,37)(H,35,38)(H,36,39);3-14,16-18H,1,15H2,2H3,(H,32,35)(H,33,36)(H,34,37);3-11,13-14H,1,12H2,2H3,(H,25,27)(H,26,28)
InChIKeyAUKDMPQAJMFOIT-UHFFFAOYSA-N
MW1985.15 g/mol
LogP19.94
Rot. Bonds33

About 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide

5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide (PubChem CID 157233823) has the molecular formula C113H99F2N19O14 and a molecular weight of 1985.15 g/mol. Its IUPAC name is 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide
PubChem CID157233823
Molecular FormulaC113H99F2N19O14
Molecular Weight1985.15 g/mol
Exact Mass1983.76
IUPAC Name5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide
SMILESC=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)c4ccc5c(c4)OC(F)(F)O5)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cccc(NC(=O)c4cccc(C)c4)c3)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3ccccc3C)cn2)c1
InChIInChI=1S/C31H25F2N5O4.C31H29N5O5.C29H25N5O3.C22H20N4O2/c1-4-29(39)37-22-7-5-6-20(12-22)13-28-34-16-24(17-35-28)38-30(40)25-15-23(10-8-18(25)2)36-19(3)21-9-11-26-27(14-21)42-31(32,33)41-26;1-5-29(37)34-22-8-6-7-20(11-22)12-28-32-17-24(18-33-28)36-31(39)27-15-23(10-9-19(27)2)35-30(38)21-13-25(40-3)16-26(14-21)41-4;1-3-27(35)32-23-11-5-8-20(14-23)15-26-30-17-25(18-31-26)34-29(37)22-10-6-12-24(16-22)33-28(36)21-9-4-7-19(2)13-21;1-3-21(27)25-17-9-6-8-16(11-17)12-20-23-13-18(14-24-20)26-22(28)19-10-5-4-7-15(19)2/h4-12,14-17,36H,1,3,13H2,2H3,(H,37,39)(H,38,40);5-11,13-18H,1,12H2,2-4H3,(H,34,37)(H,35,38)(H,36,39);3-14,16-18H,1,15H2,2H3,(H,32,35)(H,33,36)(H,34,37);3-11,13-14H,1,12H2,2H3,(H,25,27)(H,26,28)
InChIKeyAUKDMPQAJMFOIT-UHFFFAOYSA-N
XLogP19.94
TPSA443.07 Ų
H-Bond Donors11
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001985.15
LogP ≤ 519.94
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide?
The IUPAC name of 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide (CID 157233823) is 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide?
The canonical SMILES for 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide is C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=C)c4ccc5c(c4)OC(F)(F)O5)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cc(NC(=O)c4cc(OC)cc(OC)c4)ccc3C)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3cccc(NC(=O)c4cccc(C)c4)c3)cn2)c1.C=CC(=O)Nc1cccc(Cc2ncc(NC(=O)c3ccccc3C)cn2)c1.
What is the InChIKey of 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide?
The InChIKey is AUKDMPQAJMFOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N5O4.C31H29N5O5.C29H25N5O3.C22H20N4O2/c1-4-29(39)37-22-7-5-6-20(12-22)13-28-34-16-24(17-35-28)38-30(40)25-15-23(10-8-18(25)2)36-19(3)21-9-11-26-27(14-21)42-31(32,33)41-26;1-5-29(37)34-22-8-6-7-20(11-22)12-28-32-17-24(18-33-28)36-31(39)27-15-23(10-9-19(27)2)35-30(38)21-13-25(40-3)16-26(14-21)41-4;1-3-27(35)32-23-11-5-8-20(14-23)15-26-30-17-25(18-31-26)34-29(37)22-10-6-12-24(16-22)33-28(36)21-9-4-7-19(2)13-21;1-3-21(27)25-17-9-6-8-16(11-17)12-20-23-13-18(14-24-20)26-22(28)19-10-5-4-7-15(19)2/h4-12,14-17,36H,1,3,13H2,2H3,(H,37,39)(H,38,40);5-11,13-18H,1,12H2,2-4H3,(H,34,37)(H,35,38)(H,36,39);3-14,16-18H,1,15H2,2H3,(H,32,35)(H,33,36)(H,34,37);3-11,13-14H,1,12H2,2H3,(H,25,27)(H,26,28).
What are the key properties of 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide?
5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide has a molecular weight of 1985.15 g/mol, XLogP of 19.94, 33 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenylamino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;5-[(3,5-dimethoxybenzoyl)amino]-2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;2-methyl-N-[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]benzamide;3-methyl-N-[3-[[2-[[3-(prop-2-enoylamino)phenyl]methyl]pyrimidin-5-yl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 157233823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).