(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide

C20H20F3N5O — CID 59374440

IUPAC(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1ccnc(-c2ccc3ncccc3c2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H20F3N5O/c1-12(2)17(19(29)26-11-20(21,22)23)27-16-7-9-25-18(28-16)14-5-6-15-13(10-14)4-3-8-24-15/h3-10,12,17H,11H2,1-2H3,(H,26,29)(H,25,27,28)/t17-/m1/s1
InChIKeyOOMRYVQXYBDNKO-QGZVFWFLSA-N
MW403.41 g/mol
LogP3.81
Rot. Bonds6

About (2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide

(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 59374440) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is (2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID59374440
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@@H](Nc1ccnc(-c2ccc3ncccc3c2)n1)C(=O)NCC(F)(F)F
InChIInChI=1S/C20H20F3N5O/c1-12(2)17(19(29)26-11-20(21,22)23)27-16-7-9-25-18(28-16)14-5-6-15-13(10-14)4-3-8-24-15/h3-10,12,17H,11H2,1-2H3,(H,26,29)(H,25,27,28)/t17-/m1/s1
InChIKeyOOMRYVQXYBDNKO-QGZVFWFLSA-N
XLogP3.81
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide (CID 59374440) is (2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@@H](Nc1ccnc(-c2ccc3ncccc3c2)n1)C(=O)NCC(F)(F)F.
What is the InChIKey of (2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is OOMRYVQXYBDNKO-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-12(2)17(19(29)26-11-20(21,22)23)27-16-7-9-25-18(28-16)14-5-6-15-13(10-14)4-3-8-24-15/h3-10,12,17H,11H2,1-2H3,(H,26,29)(H,25,27,28)/t17-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide?
(2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 403.41 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[(2-quinolin-6-ylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 59374440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).