2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide

C51H51ClF6N12O6 — CID 161299080

IUPAC2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCc1ccc(NC(=O)C(F)(F)F)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1.O=C(Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1)c1cc(NC(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H27F3N6O3.C25H24ClF3N6O3/c1-17-7-8-19(33-24(37)26(27,28)29)14-22(17)23(36)32-20-15-30-25(31-16-20)34-18-5-4-6-21(13-18)38-12-11-35-9-2-3-10-35;26-21-7-6-17(33-23(37)25(27,28)29)13-20(21)22(36)32-18-14-30-24(31-15-18)34-16-4-3-5-19(12-16)38-11-10-35-8-1-2-9-35/h4-8,13-16H,2-3,9-12H2,1H3,(H,32,36)(H,33,37)(H,30,31,34);3-7,12-15H,1-2,8-11H2,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyVHJCAYXYLJKBCA-UHFFFAOYSA-N
MW1077.49 g/mol
LogP9.86
Rot. Bonds18

About 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide

2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 161299080) has the molecular formula C51H51ClF6N12O6 and a molecular weight of 1077.49 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID161299080
Molecular FormulaC51H51ClF6N12O6
Molecular Weight1077.49 g/mol
Exact Mass1076.36
IUPAC Name2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCc1ccc(NC(=O)C(F)(F)F)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1.O=C(Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1)c1cc(NC(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C26H27F3N6O3.C25H24ClF3N6O3/c1-17-7-8-19(33-24(37)26(27,28)29)14-22(17)23(36)32-20-15-30-25(31-16-20)34-18-5-4-6-21(13-18)38-12-11-35-9-2-3-10-35;26-21-7-6-17(33-23(37)25(27,28)29)13-20(21)22(36)32-18-14-30-24(31-15-18)34-16-4-3-5-19(12-16)38-11-10-35-8-1-2-9-35/h4-8,13-16H,2-3,9-12H2,1H3,(H,32,36)(H,33,37)(H,30,31,34);3-7,12-15H,1-2,8-11H2,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyVHJCAYXYLJKBCA-UHFFFAOYSA-N
XLogP9.86
TPSA216.96 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001077.49
LogP ≤ 59.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide with MolForge

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Related Compounds

2-Chloro-N-[2-[[4-[2-(pyrrolidin-1-yl)ethoxy]phenyl]amino]pyrimidin-5-yl]-5-(3-trifluoromethylbenzoylamino)benzamide
CID 11635875
2-chloro-5-[(3-fluorobenzoyl)amino]-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzamide
CID 24958899
2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 24958901
2-chloro-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 24959258
2-chloro-N-[2-[4-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethoxy]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24962908
2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 59652686
2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 59652687
2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 59652689
2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 59652690
2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 59652697
2,4,6-trifluoro-N-[4-methyl-3-[[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]carbamoyl]phenyl]benzamide
CID 59652710
2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-4-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 59652712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 161299080) is 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide is Cc1ccc(NC(=O)C(F)(F)F)cc1C(=O)Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1.O=C(Nc1cnc(Nc2cccc(OCCN3CCCC3)c2)nc1)c1cc(NC(=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is VHJCAYXYLJKBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3.C25H24ClF3N6O3/c1-17-7-8-19(33-24(37)26(27,28)29)14-22(17)23(36)32-20-15-30-25(31-16-20)34-18-5-4-6-21(13-18)38-12-11-35-9-2-3-10-35;26-21-7-6-17(33-23(37)25(27,28)29)13-20(21)22(36)32-18-14-30-24(31-15-18)34-16-4-3-5-19(12-16)38-11-10-35-8-1-2-9-35/h4-8,13-16H,2-3,9-12H2,1H3,(H,32,36)(H,33,37)(H,30,31,34);3-7,12-15H,1-2,8-11H2,(H,32,36)(H,33,37)(H,30,31,34).
What are the key properties of 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide?
2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 1077.49 g/mol, XLogP of 9.86, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide;2-methyl-N-[2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]-5-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 161299080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).