N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide

C58H56F4N16O3 — CID 143654187

IUPACN-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2CCc2cc(Nc3cc(NC(=O)c4cccc(C(C)(F)F)c4)ccc3C)n(-c3cc(N)ncn3)n2)n(-c2cc(Nc3ccc(CN4CCOCC4)cn3)ncn2)n1
InChIInChI=1S/C58H56F4N16O3/c1-35-11-15-43(69-55(79)39-7-5-9-41(24-39)57(3,59)60)26-46(35)71-54-28-45(75-78(54)51-29-48(63)65-33-67-51)17-14-38-13-16-44(70-56(80)40-8-6-10-42(25-40)58(4,61)62)27-47(38)72-53-23-36(2)74-77(53)52-30-50(66-34-68-52)73-49-18-12-37(31-64-49)32-76-19-21-81-22-20-76/h5-13,15-16,18,23-31,33-34,71-72H,14,17,19-22,32H2,1-4H3,(H,69,79)(H,70,80)(H2,63,65,67)(H,64,66,68,73)
InChIKeyVHUXFXWPZSTYGE-UHFFFAOYSA-N
MW1101.19 g/mol
LogP10.81
Rot. Bonds19

About N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide

N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide (PubChem CID 143654187) has the molecular formula C58H56F4N16O3 and a molecular weight of 1101.19 g/mol. Its IUPAC name is N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide
PubChem CID143654187
Molecular FormulaC58H56F4N16O3
Molecular Weight1101.19 g/mol
Exact Mass1100.47
IUPAC NameN-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide
SMILESCc1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2CCc2cc(Nc3cc(NC(=O)c4cccc(C(C)(F)F)c4)ccc3C)n(-c3cc(N)ncn3)n2)n(-c2cc(Nc3ccc(CN4CCOCC4)cn3)ncn2)n1
InChIInChI=1S/C58H56F4N16O3/c1-35-11-15-43(69-55(79)39-7-5-9-41(24-39)57(3,59)60)26-46(35)71-54-28-45(75-78(54)51-29-48(63)65-33-67-51)17-14-38-13-16-44(70-56(80)40-8-6-10-42(25-40)58(4,61)62)27-47(38)72-53-23-36(2)74-77(53)52-30-50(66-34-68-52)73-49-18-12-37(31-64-49)32-76-19-21-81-22-20-76/h5-13,15-16,18,23-31,33-34,71-72H,14,17,19-22,32H2,1-4H3,(H,69,79)(H,70,80)(H2,63,65,67)(H,64,66,68,73)
InChIKeyVHUXFXWPZSTYGE-UHFFFAOYSA-N
XLogP10.81
TPSA232.87 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001101.19
LogP ≤ 510.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide with MolForge

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Related Compounds

Pluripotin
CID 12003241
Pyrazolo pyrimidine, 5v
CID 44520825
N-(3-(2-morpholinopyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 24768568
2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529350
N-(3-(3-(2-morpholinopyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880141
N-(3-(2-(2-(2-morpholinoethylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883717
N-(3-(2-(2-(3-morpholinopropylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883718
Xmu-MP-3
CID 122648639
US9555022, Example 02.32
CID 54770145
US9555022, Example 02.39
CID 54770580
US9555022, Example 04.23
CID 54771715
N-(6-(4-(4-fluorophenyl)-1-(2-morpholinoethyl)-1H-imidazol-5-yl)imidazo[1,2-b] pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 76282805

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide?
The IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide (CID 143654187) is N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide.
What is the SMILES notation for N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide?
The canonical SMILES for N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide is Cc1cc(Nc2cc(NC(=O)c3cccc(C(C)(F)F)c3)ccc2CCc2cc(Nc3cc(NC(=O)c4cccc(C(C)(F)F)c4)ccc3C)n(-c3cc(N)ncn3)n2)n(-c2cc(Nc3ccc(CN4CCOCC4)cn3)ncn2)n1.
What is the InChIKey of N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide?
The InChIKey is VHUXFXWPZSTYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56F4N16O3/c1-35-11-15-43(69-55(79)39-7-5-9-41(24-39)57(3,59)60)26-46(35)71-54-28-45(75-78(54)51-29-48(63)65-33-67-51)17-14-38-13-16-44(70-56(80)40-8-6-10-42(25-40)58(4,61)62)27-47(38)72-53-23-36(2)74-77(53)52-30-50(66-34-68-52)73-49-18-12-37(31-64-49)32-76-19-21-81-22-20-76/h5-13,15-16,18,23-31,33-34,71-72H,14,17,19-22,32H2,1-4H3,(H,69,79)(H,70,80)(H2,63,65,67)(H,64,66,68,73).
What are the key properties of N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide?
N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide has a molecular weight of 1101.19 g/mol, XLogP of 10.81, 19 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(6-aminopyrimidin-4-yl)-3-[2-[4-[[3-(1,1-difluoroethyl)benzoyl]amino]-2-[[5-methyl-2-[6-[[5-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethyl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(1,1-difluoroethyl)benzamide is sourced from PubChem (CID 143654187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).