2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide

C30H33F4N7O4 — CID 58906414

IUPAC2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc(F)c2C(N)=O)n1
InChIInChI=1S/C30H33F4N7O4/c1-44-24-15-17(28(43)37-18-6-8-19(9-7-18)41-11-13-45-14-12-41)5-10-22(24)39-29-36-16-20(30(32,33)34)27(40-29)38-23-4-2-3-21(31)25(23)26(35)42/h2-5,10,15-16,18-19H,6-9,11-14H2,1H3,(H2,35,42)(H,37,43)(H2,36,38,39,40)
InChIKeyQUYQMEBWRJAORU-UHFFFAOYSA-N
MW631.63 g/mol
LogP4.60
Rot. Bonds9

About 2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide

2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 58906414) has the molecular formula C30H33F4N7O4 and a molecular weight of 631.63 g/mol. Its IUPAC name is 2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
PubChem CID58906414
Molecular FormulaC30H33F4N7O4
Molecular Weight631.63 g/mol
Exact Mass631.25
IUPAC Name2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc(F)c2C(N)=O)n1
InChIInChI=1S/C30H33F4N7O4/c1-44-24-15-17(28(43)37-18-6-8-19(9-7-18)41-11-13-45-14-12-41)5-10-22(24)39-29-36-16-20(30(32,33)34)27(40-29)38-23-4-2-3-21(31)25(23)26(35)42/h2-5,10,15-16,18-19H,6-9,11-14H2,1H3,(H2,35,42)(H,37,43)(H2,36,38,39,40)
InChIKeyQUYQMEBWRJAORU-UHFFFAOYSA-N
XLogP4.60
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.63
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide (CID 58906414) is 2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide is COc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2cccc(F)c2C(N)=O)n1.
What is the InChIKey of 2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is QUYQMEBWRJAORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N7O4/c1-44-24-15-17(28(43)37-18-6-8-19(9-7-18)41-11-13-45-14-12-41)5-10-22(24)39-29-36-16-20(30(32,33)34)27(40-29)38-23-4-2-3-21(31)25(23)26(35)42/h2-5,10,15-16,18-19H,6-9,11-14H2,1H3,(H2,35,42)(H,37,43)(H2,36,38,39,40).
What are the key properties of 2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 631.63 g/mol, XLogP of 4.60, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[[2-[2-methoxy-4-[(4-morpholin-4-ylcyclohexyl)carbamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 58906414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).