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

C21H21FN6O3 — CID 87605666

IUPAC2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(-c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1
InChIInChI=1S/C21H21FN6O3/c1-30-15-3-2-13(11-29)16(8-15)18-9-19(26-12-25-18)28-6-4-14(5-7-28)31-21-24-10-17(22)20(23)27-21/h2-3,8-12,14H,4-7H2,1H3,(H2,23,24,27)
InChIKeyAVSLQTBPWSMWMG-UHFFFAOYSA-N
MW424.44 g/mol
LogP2.52
Rot. Bonds6

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

2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde (PubChem CID 87605666) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde
PubChem CID87605666
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)c(-c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1
InChIInChI=1S/C21H21FN6O3/c1-30-15-3-2-13(11-29)16(8-15)18-9-19(26-12-25-18)28-6-4-14(5-7-28)31-21-24-10-17(22)20(23)27-21/h2-3,8-12,14H,4-7H2,1H3,(H2,23,24,27)
InChIKeyAVSLQTBPWSMWMG-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde?
The IUPAC name of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde (CID 87605666) is 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde.
What is the SMILES notation for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde?
The canonical SMILES for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde is COc1ccc(C=O)c(-c2cc(N3CCC(Oc4ncc(F)c(N)n4)CC3)ncn2)c1.
What is the InChIKey of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde?
The InChIKey is AVSLQTBPWSMWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-30-15-3-2-13(11-29)16(8-15)18-9-19(26-12-25-18)28-6-4-14(5-7-28)31-21-24-10-17(22)20(23)27-21/h2-3,8-12,14H,4-7H2,1H3,(H2,23,24,27).
What are the key properties of 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde?
2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde has a molecular weight of 424.44 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-amino-5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]pyrimidin-4-yl]-4-methoxybenzaldehyde is sourced from PubChem (CID 87605666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).