(1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C21H25FN6O3 — CID 118878216

IUPAC(1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)n2)cc1C
InChIInChI=1S/C21H25FN6O3/c1-3-23-19(29)16-7-4-13(8-12(16)2)25-20-24-9-17(22)18(26-20)27-10-14-5-6-15(11-27)28(14)21(30)31/h4,7-9,14-15H,3,5-6,10-11H2,1-2H3,(H,23,29)(H,30,31)(H,24,25,26)/t14-,15+
InChIKeyFIJYJSBNMCWDEC-GASCZTMLSA-N
MW428.47 g/mol
LogP2.75
Rot. Bonds5

About (1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 118878216) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is (1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID118878216
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name(1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)n2)cc1C
InChIInChI=1S/C21H25FN6O3/c1-3-23-19(29)16-7-4-13(8-12(16)2)25-20-24-9-17(22)18(26-20)27-10-14-5-6-15(11-27)28(14)21(30)31/h4,7-9,14-15H,3,5-6,10-11H2,1-2H3,(H,23,29)(H,30,31)(H,24,25,26)/t14-,15+
InChIKeyFIJYJSBNMCWDEC-GASCZTMLSA-N
XLogP2.75
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 118878216) is (1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)n2)cc1C.
What is the InChIKey of (1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is FIJYJSBNMCWDEC-GASCZTMLSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-3-23-19(29)16-7-4-13(8-12(16)2)25-20-24-9-17(22)18(26-20)27-10-14-5-6-15(11-27)28(14)21(30)31/h4,7-9,14-15H,3,5-6,10-11H2,1-2H3,(H,23,29)(H,30,31)(H,24,25,26)/t14-,15+.
What are the key properties of (1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 428.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-[4-(ethylcarbamoyl)-3-methylanilino]-5-fluoropyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 118878216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).