N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C65H56F6N16O3 — CID 89337150

IUPACN-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(Nc2cc(CN3CCOC(c4ccc(NC(=O)c5cccc(C(F)(F)F)c5)cc4Nc4ncccc4-c4cc(Nc5ccc(CN(C)C)cn5)ncn4)C3)ccn2)ncn1
InChIInChI=1S/C65H56F6N16O3/c1-39-14-16-46(80-62(88)42-8-4-10-44(27-42)64(66,67)68)29-51(39)82-60-49(12-6-21-73-60)53-32-59(79-38-77-53)85-57-26-40(20-23-72-57)35-87-24-25-90-55(36-87)48-18-17-47(81-63(89)43-9-5-11-45(28-43)65(69,70)71)30-54(48)83-61-50(13-7-22-74-61)52-31-58(78-37-76-52)84-56-19-15-41(33-75-56)34-86(2)3/h4-23,26-33,37-38,55H,24-25,34-36H2,1-3H3,(H,73,82)(H,74,83)(H,80,88)(H,81,89)(H,72,77,79,85)(H,75,76,78,84)
InChIKeyDBNYJMXPMMVYDG-UHFFFAOYSA-N
MW1223.26 g/mol
LogP13.64
Rot. Bonds19

About N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 89337150) has the molecular formula C65H56F6N16O3 and a molecular weight of 1223.26 g/mol. Its IUPAC name is N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID89337150
Molecular FormulaC65H56F6N16O3
Molecular Weight1223.26 g/mol
Exact Mass1222.46
IUPAC NameN-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(Nc2cc(CN3CCOC(c4ccc(NC(=O)c5cccc(C(F)(F)F)c5)cc4Nc4ncccc4-c4cc(Nc5ccc(CN(C)C)cn5)ncn4)C3)ccn2)ncn1
InChIInChI=1S/C65H56F6N16O3/c1-39-14-16-46(80-62(88)42-8-4-10-44(27-42)64(66,67)68)29-51(39)82-60-49(12-6-21-73-60)53-32-59(79-38-77-53)85-57-26-40(20-23-72-57)35-87-24-25-90-55(36-87)48-18-17-47(81-63(89)43-9-5-11-45(28-43)65(69,70)71)30-54(48)83-61-50(13-7-22-74-61)52-31-58(78-37-76-52)84-56-19-15-41(33-75-56)34-86(2)3/h4-23,26-33,37-38,55H,24-25,34-36H2,1-3H3,(H,73,82)(H,74,83)(H,80,88)(H,81,89)(H,72,77,79,85)(H,75,76,78,84)
InChIKeyDBNYJMXPMMVYDG-UHFFFAOYSA-N
XLogP13.64
TPSA225.15 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001223.26
LogP ≤ 513.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 89337150) is N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1cc(Nc2cc(CN3CCOC(c4ccc(NC(=O)c5cccc(C(F)(F)F)c5)cc4Nc4ncccc4-c4cc(Nc5ccc(CN(C)C)cn5)ncn4)C3)ccn2)ncn1.
What is the InChIKey of N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DBNYJMXPMMVYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H56F6N16O3/c1-39-14-16-46(80-62(88)42-8-4-10-44(27-42)64(66,67)68)29-51(39)82-60-49(12-6-21-73-60)53-32-59(79-38-77-53)85-57-26-40(20-23-72-57)35-87-24-25-90-55(36-87)48-18-17-47(81-63(89)43-9-5-11-45(28-43)65(69,70)71)30-54(48)83-61-50(13-7-22-74-61)52-31-58(78-37-76-52)84-56-19-15-41(33-75-56)34-86(2)3/h4-23,26-33,37-38,55H,24-25,34-36H2,1-3H3,(H,73,82)(H,74,83)(H,80,88)(H,81,89)(H,72,77,79,85)(H,75,76,78,84).
What are the key properties of N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1223.26 g/mol, XLogP of 13.64, 19 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[6-[[4-[[2-[2-[[3-[6-[[5-[(dimethylamino)methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-[[3-(trifluoromethyl)benzoyl]amino]phenyl]morpholin-4-yl]methyl]-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 89337150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).