6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one

C22H26FN5O2 — CID 57345598

IUPAC6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one
SMILESCc1nc2ncc(Oc3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C22H26FN5O2/c1-14(2)27-10-4-5-16(12-27)13-28-15(3)25-21-20(22(28)29)26-19(11-24-21)30-18-8-6-17(23)7-9-18/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyODQAANQNXCBEOY-INIZCTEOSA-N
MW411.48 g/mol
LogP3.55
Rot. Bonds5

About 6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one

6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one (PubChem CID 57345598) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one.

Molecular Properties

Compound Name6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one
PubChem CID57345598
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one
SMILESCc1nc2ncc(Oc3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C22H26FN5O2/c1-14(2)27-10-4-5-16(12-27)13-28-15(3)25-21-20(22(28)29)26-19(11-24-21)30-18-8-6-17(23)7-9-18/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyODQAANQNXCBEOY-INIZCTEOSA-N
XLogP3.55
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one?
The IUPAC name of 6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one (CID 57345598) is 6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one.
What is the SMILES notation for 6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one?
The canonical SMILES for 6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one is Cc1nc2ncc(Oc3ccc(F)cc3)nc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one?
The InChIKey is ODQAANQNXCBEOY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-14(2)27-10-4-5-16(12-27)13-28-15(3)25-21-20(22(28)29)26-19(11-24-21)30-18-8-6-17(23)7-9-18/h6-9,11,14,16H,4-5,10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one?
6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one has a molecular weight of 411.48 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one is sourced from PubChem (CID 57345598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).