N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide

C31H31F3N8O4 — CID 122456863

IUPACN-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide
SMILESCNC(=O)c1cc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)n2)ccc1N1CCOCC1
InChIInChI=1S/C31H31F3N8O4/c1-35-28(43)25-19-22(7-12-26(25)42-15-17-45-18-16-42)37-29-36-14-13-27(40-29)41(2)23-8-3-20(4-9-23)38-30(44)39-21-5-10-24(11-6-21)46-31(32,33)34/h3-14,19H,15-18H2,1-2H3,(H,35,43)(H,36,37,40)(H2,38,39,44)
InChIKeyJTZDPKOKIZUJEM-UHFFFAOYSA-N
MW636.64 g/mol
LogP5.73
Rot. Bonds9

About N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide

N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide (PubChem CID 122456863) has the molecular formula C31H31F3N8O4 and a molecular weight of 636.64 g/mol. Its IUPAC name is N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide.

Molecular Properties

Compound NameN-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide
PubChem CID122456863
Molecular FormulaC31H31F3N8O4
Molecular Weight636.64 g/mol
Exact Mass636.24
IUPAC NameN-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide
SMILESCNC(=O)c1cc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)n2)ccc1N1CCOCC1
InChIInChI=1S/C31H31F3N8O4/c1-35-28(43)25-19-22(7-12-26(25)42-15-17-45-18-16-42)37-29-36-14-13-27(40-29)41(2)23-8-3-20(4-9-23)38-30(44)39-21-5-10-24(11-6-21)46-31(32,33)34/h3-14,19H,15-18H2,1-2H3,(H,35,43)(H,36,37,40)(H2,38,39,44)
InChIKeyJTZDPKOKIZUJEM-UHFFFAOYSA-N
XLogP5.73
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.64
LogP ≤ 55.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide?
The IUPAC name of N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide (CID 122456863) is N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide.
What is the SMILES notation for N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide?
The canonical SMILES for N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide is CNC(=O)c1cc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)n2)ccc1N1CCOCC1.
What is the InChIKey of N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide?
The InChIKey is JTZDPKOKIZUJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N8O4/c1-35-28(43)25-19-22(7-12-26(25)42-15-17-45-18-16-42)37-29-36-14-13-27(40-29)41(2)23-8-3-20(4-9-23)38-30(44)39-21-5-10-24(11-6-21)46-31(32,33)34/h3-14,19H,15-18H2,1-2H3,(H,35,43)(H,36,37,40)(H2,38,39,44).
What are the key properties of N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide?
N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide has a molecular weight of 636.64 g/mol, XLogP of 5.73, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]-2-morpholin-4-ylbenzamide is sourced from PubChem (CID 122456863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).