2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol

C22H24FN5O2 — CID 166645049

IUPAC2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol
SMILESCc1nc(NCc2ccc(C(O)c3ccc(F)cc3)cc2)nc2c1NC(O)CN2C
InChIInChI=1S/C22H24FN5O2/c1-13-19-21(28(2)12-18(29)26-19)27-22(25-13)24-11-14-3-5-15(6-4-14)20(30)16-7-9-17(23)10-8-16/h3-10,18,20,26,29-30H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyREWVDWDXLMUPIK-UHFFFAOYSA-N
MW409.47 g/mol
LogP2.80
Rot. Bonds5

About 2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol

2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol (PubChem CID 166645049) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol.

Molecular Properties

Compound Name2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol
PubChem CID166645049
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol
SMILESCc1nc(NCc2ccc(C(O)c3ccc(F)cc3)cc2)nc2c1NC(O)CN2C
InChIInChI=1S/C22H24FN5O2/c1-13-19-21(28(2)12-18(29)26-19)27-22(25-13)24-11-14-3-5-15(6-4-14)20(30)16-7-9-17(23)10-8-16/h3-10,18,20,26,29-30H,11-12H2,1-2H3,(H,24,25,27)
InChIKeyREWVDWDXLMUPIK-UHFFFAOYSA-N
XLogP2.80
TPSA93.54 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol?
The IUPAC name of 2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol (CID 166645049) is 2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol.
What is the SMILES notation for 2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol?
The canonical SMILES for 2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol is Cc1nc(NCc2ccc(C(O)c3ccc(F)cc3)cc2)nc2c1NC(O)CN2C.
What is the InChIKey of 2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol?
The InChIKey is REWVDWDXLMUPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-13-19-21(28(2)12-18(29)26-19)27-22(25-13)24-11-14-3-5-15(6-4-14)20(30)16-7-9-17(23)10-8-16/h3-10,18,20,26,29-30H,11-12H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol?
2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol has a molecular weight of 409.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-fluorophenyl)-hydroxymethyl]phenyl]methylamino]-4,8-dimethyl-6,7-dihydro-5H-pteridin-6-ol is sourced from PubChem (CID 166645049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).