1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide

C26H29F3N6O3 — CID 90456338

IUPAC1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2cc(NC(=O)c3cc(C(F)(F)F)c(=O)n(CC)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C26H29F3N6O3/c1-4-30-25-32-21(14-22(33-25)35-8-10-38-11-9-35)19-13-18(7-6-16(19)3)31-23(36)17-12-20(26(27,28)29)24(37)34(5-2)15-17/h6-7,12-15H,4-5,8-11H2,1-3H3,(H,31,36)(H,30,32,33)
InChIKeyRMESOPJVHOLUCH-UHFFFAOYSA-N
MW530.55 g/mol
LogP4.17
Rot. Bonds7

About 1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide

1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 90456338) has the molecular formula C26H29F3N6O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID90456338
Molecular FormulaC26H29F3N6O3
Molecular Weight530.55 g/mol
Exact Mass530.23
IUPAC Name1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCCNc1nc(-c2cc(NC(=O)c3cc(C(F)(F)F)c(=O)n(CC)c3)ccc2C)cc(N2CCOCC2)n1
InChIInChI=1S/C26H29F3N6O3/c1-4-30-25-32-21(14-22(33-25)35-8-10-38-11-9-35)19-13-18(7-6-16(19)3)31-23(36)17-12-20(26(27,28)29)24(37)34(5-2)15-17/h6-7,12-15H,4-5,8-11H2,1-3H3,(H,31,36)(H,30,32,33)
InChIKeyRMESOPJVHOLUCH-UHFFFAOYSA-N
XLogP4.17
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide (CID 90456338) is 1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide is CCNc1nc(-c2cc(NC(=O)c3cc(C(F)(F)F)c(=O)n(CC)c3)ccc2C)cc(N2CCOCC2)n1.
What is the InChIKey of 1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is RMESOPJVHOLUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3/c1-4-30-25-32-21(14-22(33-25)35-8-10-38-11-9-35)19-13-18(7-6-16(19)3)31-23(36)17-12-20(26(27,28)29)24(37)34(5-2)15-17/h6-7,12-15H,4-5,8-11H2,1-3H3,(H,31,36)(H,30,32,33).
What are the key properties of 1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide?
1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 90456338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).