N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

C31H30F3N9O2 — CID 46181740

IUPACN-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncnc2cnc(NCc3ccccn3)nc12
InChIInChI=1S/C31H30F3N9O2/c1-19-7-8-20(29(44)40-23-13-21(31(32,33)34)14-24(15-23)45-11-10-43(2)3)12-25(19)41-28-27-26(38-18-39-28)17-37-30(42-27)36-16-22-6-4-5-9-35-22/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,40,44)(H,36,37,42)(H,38,39,41)
InChIKeyZHOXUZURILSINR-UHFFFAOYSA-N
MW617.64 g/mol
LogP5.69
Rot. Bonds11

About N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide

N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 46181740) has the molecular formula C31H30F3N9O2 and a molecular weight of 617.64 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
PubChem CID46181740
Molecular FormulaC31H30F3N9O2
Molecular Weight617.64 g/mol
Exact Mass617.25
IUPAC NameN-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide
SMILESCc1ccc(C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncnc2cnc(NCc3ccccn3)nc12
InChIInChI=1S/C31H30F3N9O2/c1-19-7-8-20(29(44)40-23-13-21(31(32,33)34)14-24(15-23)45-11-10-43(2)3)12-25(19)41-28-27-26(38-18-39-28)17-37-30(42-27)36-16-22-6-4-5-9-35-22/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,40,44)(H,36,37,42)(H,38,39,41)
InChIKeyZHOXUZURILSINR-UHFFFAOYSA-N
XLogP5.69
TPSA130.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.64
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide (CID 46181740) is N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is Cc1ccc(C(=O)Nc2cc(OCCN(C)C)cc(C(F)(F)F)c2)cc1Nc1ncnc2cnc(NCc3ccccn3)nc12.
What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is ZHOXUZURILSINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N9O2/c1-19-7-8-20(29(44)40-23-13-21(31(32,33)34)14-24(15-23)45-11-10-43(2)3)12-25(19)41-28-27-26(38-18-39-28)17-37-30(42-27)36-16-22-6-4-5-9-35-22/h4-9,12-15,17-18H,10-11,16H2,1-3H3,(H,40,44)(H,36,37,42)(H,38,39,41).
What are the key properties of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide?
N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 617.64 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[6-(pyridin-2-ylmethylamino)pyrimido[5,4-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 46181740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).