5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide

C33H34F4N8O3 — CID 122456467

IUPAC5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCNC(=O)c1cc(Nc2nccc(NCc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C33H34F4N8O3/c1-38-30(46)27-19-25(8-9-28(27)48-15-14-45-12-2-3-13-45)41-31-39-11-10-29(44-31)40-20-21-4-6-24(7-5-21)42-32(47)43-26-17-22(33(35,36)37)16-23(34)18-26/h4-11,16-19H,2-3,12-15,20H2,1H3,(H,38,46)(H2,42,43,47)(H2,39,40,41,44)
InChIKeyDNTFTNVIXVBFBT-UHFFFAOYSA-N
MW666.68 g/mol
LogP6.47
Rot. Bonds12

About 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide

5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide (PubChem CID 122456467) has the molecular formula C33H34F4N8O3 and a molecular weight of 666.68 g/mol. Its IUPAC name is 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide.

Molecular Properties

Compound Name5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
PubChem CID122456467
Molecular FormulaC33H34F4N8O3
Molecular Weight666.68 g/mol
Exact Mass666.27
IUPAC Name5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide
SMILESCNC(=O)c1cc(Nc2nccc(NCc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OCCN1CCCC1
InChIInChI=1S/C33H34F4N8O3/c1-38-30(46)27-19-25(8-9-28(27)48-15-14-45-12-2-3-13-45)41-31-39-11-10-29(44-31)40-20-21-4-6-24(7-5-21)42-32(47)43-26-17-22(33(35,36)37)16-23(34)18-26/h4-11,16-19H,2-3,12-15,20H2,1H3,(H,38,46)(H2,42,43,47)(H2,39,40,41,44)
InChIKeyDNTFTNVIXVBFBT-UHFFFAOYSA-N
XLogP6.47
TPSA132.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.68
LogP ≤ 56.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The IUPAC name of 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide (CID 122456467) is 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide.
What is the SMILES notation for 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The canonical SMILES for 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide is CNC(=O)c1cc(Nc2nccc(NCc3ccc(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)cc3)n2)ccc1OCCN1CCCC1.
What is the InChIKey of 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
The InChIKey is DNTFTNVIXVBFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4N8O3/c1-38-30(46)27-19-25(8-9-28(27)48-15-14-45-12-2-3-13-45)41-31-39-11-10-29(44-31)40-20-21-4-6-24(7-5-21)42-32(47)43-26-17-22(33(35,36)37)16-23(34)18-26/h4-11,16-19H,2-3,12-15,20H2,1H3,(H,38,46)(H2,42,43,47)(H2,39,40,41,44).
What are the key properties of 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide?
5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide has a molecular weight of 666.68 g/mol, XLogP of 6.47, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]pyrimidin-2-yl]amino]-N-methyl-2-(2-pyrrolidin-1-ylethoxy)benzamide is sourced from PubChem (CID 122456467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).