[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone

C21H21FN6O3 — CID 59744033

IUPAC[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1
InChIInChI=1S/C21H21FN6O3/c1-30-14-4-2-13(3-5-14)19(29)17-10-18(26-12-25-17)28-8-6-15(7-9-28)31-21-24-11-16(22)20(23)27-21/h2-5,10-12,15H,6-9H2,1H3,(H2,23,24,27)
InChIKeyUNFSATFJKHHRST-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.28
Rot. Bonds6

About [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone

[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 59744033) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone
PubChem CID59744033
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1
InChIInChI=1S/C21H21FN6O3/c1-30-14-4-2-13(3-5-14)19(29)17-10-18(26-12-25-17)28-8-6-15(7-9-28)31-21-24-11-16(22)20(23)27-21/h2-5,10-12,15H,6-9H2,1H3,(H2,23,24,27)
InChIKeyUNFSATFJKHHRST-UHFFFAOYSA-N
XLogP2.28
TPSA116.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone (CID 59744033) is [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)cc1.
What is the InChIKey of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is UNFSATFJKHHRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-30-14-4-2-13(3-5-14)19(29)17-10-18(26-12-25-17)28-8-6-15(7-9-28)31-21-24-11-16(22)20(23)27-21/h2-5,10-12,15H,6-9H2,1H3,(H2,23,24,27).
What are the key properties of [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone?
[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 424.44 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 59744033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).