N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide

C21H23FN4O4 — CID 138996162

IUPACN-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)c1cc(F)ccc1N1CCC(O)CC1
InChIInChI=1S/C21H23FN4O4/c1-11(15-9-13(22)3-4-16(15)26-7-5-14(27)6-8-26)25-20(29)17-12(2)30-21-18(17)19(28)23-10-24-21/h3-4,9-11,14,27H,5-8H2,1-2H3,(H,25,29)(H,23,24,28)
InChIKeyKTWCOWASLVRENU-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.42
Rot. Bonds4

About N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide

N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 138996162) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide
PubChem CID138996162
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC NameN-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)c1cc(F)ccc1N1CCC(O)CC1
InChIInChI=1S/C21H23FN4O4/c1-11(15-9-13(22)3-4-16(15)26-7-5-14(27)6-8-26)25-20(29)17-12(2)30-21-18(17)19(28)23-10-24-21/h3-4,9-11,14,27H,5-8H2,1-2H3,(H,25,29)(H,23,24,28)
InChIKeyKTWCOWASLVRENU-UHFFFAOYSA-N
XLogP2.42
TPSA111.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide (CID 138996162) is N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide is Cc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)c1cc(F)ccc1N1CCC(O)CC1.
What is the InChIKey of N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is KTWCOWASLVRENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-11(15-9-13(22)3-4-16(15)26-7-5-14(27)6-8-26)25-20(29)17-12(2)30-21-18(17)19(28)23-10-24-21/h3-4,9-11,14,27H,5-8H2,1-2H3,(H,25,29)(H,23,24,28).
What are the key properties of N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide?
N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 414.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-fluoro-2-(4-hydroxypiperidin-1-yl)phenyl]ethyl]-6-methyl-4-oxo-3H-furo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 138996162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).