N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide

C31H33F3N8O3 — CID 122495735

IUPACN-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)n2)cc1C(=O)NCCN(C)C
InChIInChI=1S/C31H33F3N8O3/c1-20-5-6-23(19-26(20)28(43)35-17-18-41(2)3)37-29-36-16-15-27(40-29)42(4)24-11-7-21(8-12-24)38-30(44)39-22-9-13-25(14-10-22)45-31(32,33)34/h5-16,19H,17-18H2,1-4H3,(H,35,43)(H,36,37,40)(H2,38,39,44)
InChIKeyFAICNFZWBOYPHO-UHFFFAOYSA-N
MW622.65 g/mol
LogP6.13
Rot. Bonds11

About N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide

N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide (PubChem CID 122495735) has the molecular formula C31H33F3N8O3 and a molecular weight of 622.65 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide
PubChem CID122495735
Molecular FormulaC31H33F3N8O3
Molecular Weight622.65 g/mol
Exact Mass622.26
IUPAC NameN-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide
SMILESCc1ccc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)n2)cc1C(=O)NCCN(C)C
InChIInChI=1S/C31H33F3N8O3/c1-20-5-6-23(19-26(20)28(43)35-17-18-41(2)3)37-29-36-16-15-27(40-29)42(4)24-11-7-21(8-12-24)38-30(44)39-22-9-13-25(14-10-22)45-31(32,33)34/h5-16,19H,17-18H2,1-4H3,(H,35,43)(H,36,37,40)(H2,38,39,44)
InChIKeyFAICNFZWBOYPHO-UHFFFAOYSA-N
XLogP6.13
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide (CID 122495735) is N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide is Cc1ccc(Nc2nccc(N(C)c3ccc(NC(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)n2)cc1C(=O)NCCN(C)C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is FAICNFZWBOYPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N8O3/c1-20-5-6-23(19-26(20)28(43)35-17-18-41(2)3)37-29-36-16-15-27(40-29)42(4)24-11-7-21(8-12-24)38-30(44)39-22-9-13-25(14-10-22)45-31(32,33)34/h5-16,19H,17-18H2,1-4H3,(H,35,43)(H,36,37,40)(H2,38,39,44).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide?
N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 622.65 g/mol, XLogP of 6.13, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-methyl-5-[[4-[N-methyl-4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]anilino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 122495735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).