5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C21H18F3N7O3 — CID 154546463

IUPAC5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3cnc(N)nc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C21H18F3N7O3/c1-33-13-4-2-12(11-3-5-15(21(22,23)24)30-16(11)13)19-31-17(14(6-25)34-19)18(32)27-7-10-8-28-20(26)29-9-10/h2-5,8-9H,6-7,25H2,1H3,(H,27,32)(H2,26,28,29)
InChIKeyPHNYYWHRTFVWAQ-UHFFFAOYSA-N
MW473.42 g/mol
LogP2.68
Rot. Bonds6

About 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 154546463) has the molecular formula C21H18F3N7O3 and a molecular weight of 473.42 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID154546463
Molecular FormulaC21H18F3N7O3
Molecular Weight473.42 g/mol
Exact Mass473.14
IUPAC Name5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NCc3cnc(N)nc3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C21H18F3N7O3/c1-33-13-4-2-12(11-3-5-15(21(22,23)24)30-16(11)13)19-31-17(14(6-25)34-19)18(32)27-7-10-8-28-20(26)29-9-10/h2-5,8-9H,6-7,25H2,1H3,(H,27,32)(H2,26,28,29)
InChIKeyPHNYYWHRTFVWAQ-UHFFFAOYSA-N
XLogP2.68
TPSA155.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 154546463) is 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3cnc(N)nc3)c(CN)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is PHNYYWHRTFVWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N7O3/c1-33-13-4-2-12(11-3-5-15(21(22,23)24)30-16(11)13)19-31-17(14(6-25)34-19)18(32)27-7-10-8-28-20(26)29-9-10/h2-5,8-9H,6-7,25H2,1H3,(H,27,32)(H2,26,28,29).
What are the key properties of 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 473.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[(2-aminopyrimidin-5-yl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 154546463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).