N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C57H61F6N13O6 — CID 158180014

IUPACN-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H31F3N6O3.C28H30F3N7O3/c1-37-10-12-38(13-11-37)17-21-6-7-22(15-24(21)29(30,31)32)35-26(39)14-19-2-8-23(9-3-19)41-27-16-25(33-18-34-27)36-28(40)20-4-5-20;1-37-10-12-38(13-11-37)16-19-4-5-21(14-23(19)28(29,30)31)35-27(40)34-20-6-8-22(9-7-20)41-25-15-24(32-17-33-25)36-26(39)18-2-3-18/h2-3,6-9,15-16,18,20H,4-5,10-14,17H2,1H3,(H,35,39)(H,33,34,36,40);4-9,14-15,17-18H,2-3,10-13,16H2,1H3,(H2,34,35,40)(H,32,33,36,39)
InChIKeyFYLXMXVWMMGRGE-UHFFFAOYSA-N
MW1138.19 g/mol
LogP9.59
Rot. Bonds17

About N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 158180014) has the molecular formula C57H61F6N13O6 and a molecular weight of 1138.19 g/mol. Its IUPAC name is N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID158180014
Molecular FormulaC57H61F6N13O6
Molecular Weight1138.19 g/mol
Exact Mass1137.48
IUPAC NameN-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C29H31F3N6O3.C28H30F3N7O3/c1-37-10-12-38(13-11-37)17-21-6-7-22(15-24(21)29(30,31)32)35-26(39)14-19-2-8-23(9-3-19)41-27-16-25(33-18-34-27)36-28(40)20-4-5-20;1-37-10-12-38(13-11-37)16-19-4-5-21(14-23(19)28(29,30)31)35-27(40)34-20-6-8-22(9-7-20)41-25-15-24(32-17-33-25)36-26(39)18-2-3-18/h2-3,6-9,15-16,18,20H,4-5,10-14,17H2,1H3,(H,35,39)(H,33,34,36,40);4-9,14-15,17-18H,2-3,10-13,16H2,1H3,(H2,34,35,40)(H,32,33,36,39)
InChIKeyFYLXMXVWMMGRGE-UHFFFAOYSA-N
XLogP9.59
TPSA211.41 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001138.19
LogP ≤ 59.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

Ast-487
CID 11409972
N-(6-(4-(3-(4-((5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)methyl)-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide
CID 155803650
6-((6-acetamidopyrimidin-4-yl)oxy)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-1-naphthamide
CID 67406169
N-(6-(4-(2-((4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)amino)-2-oxoethyl)phenoxy)pyrimidin-4-yl)cyclopropanecarboxamide
CID 71566751
N-(6-{4-[({4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}carbamoyl)amino]phenoxy}pyrimidin-4-yl)cyclopropanecarboxamide
CID 72551586
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide
CID 91183030
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-N-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]acetamide
CID 127049857
3-[6-(cyclopropanecarbonylamino)pyrimidin-4-yl]oxy-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 118152444
US9359338, Exe. 072
CID 118233841
1-[4-[6-[(3R)-3-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527009
N-[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]propanamide
CID 141527011
1-[4-[6-[2-(Dimethylamino)ethyl-methylamino]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 141527034

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 158180014) is N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is FYLXMXVWMMGRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3.C28H30F3N7O3/c1-37-10-12-38(13-11-37)17-21-6-7-22(15-24(21)29(30,31)32)35-26(39)14-19-2-8-23(9-3-19)41-27-16-25(33-18-34-27)36-28(40)20-4-5-20;1-37-10-12-38(13-11-37)16-19-4-5-21(14-23(19)28(29,30)31)35-27(40)34-20-6-8-22(9-7-20)41-25-15-24(32-17-33-25)36-26(39)18-2-3-18/h2-3,6-9,15-16,18,20H,4-5,10-14,17H2,1H3,(H,35,39)(H,33,34,36,40);4-9,14-15,17-18H,2-3,10-13,16H2,1H3,(H2,34,35,40)(H,32,33,36,39).
What are the key properties of N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 1138.19 g/mol, XLogP of 9.59, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-oxoethyl]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide;N-[6-[4-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 158180014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).