2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one

C22H26FN7O2 — CID 166645233

IUPAC2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C(CC(C)O)N2C
InChIInChI=1S/C22H26FN7O2/c1-13(31)8-18-21(32)27-19-14(2)26-22(28-20(19)29(18)3)24-9-16-10-25-30(12-16)11-15-4-6-17(23)7-5-15/h4-7,10,12-13,18,31H,8-9,11H2,1-3H3,(H,27,32)(H,24,26,28)
InChIKeyWGNCPWBCMLFPIA-UHFFFAOYSA-N
MW439.50 g/mol
LogP2.31
Rot. Bonds7

About 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one

2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 166645233) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID166645233
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C(CC(C)O)N2C
InChIInChI=1S/C22H26FN7O2/c1-13(31)8-18-21(32)27-19-14(2)26-22(28-20(19)29(18)3)24-9-16-10-25-30(12-16)11-15-4-6-17(23)7-5-15/h4-7,10,12-13,18,31H,8-9,11H2,1-3H3,(H,27,32)(H,24,26,28)
InChIKeyWGNCPWBCMLFPIA-UHFFFAOYSA-N
XLogP2.31
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 166645233) is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C(CC(C)O)N2C.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is WGNCPWBCMLFPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-13(31)8-18-21(32)27-19-14(2)26-22(28-20(19)29(18)3)24-9-16-10-25-30(12-16)11-15-4-6-17(23)7-5-15/h4-7,10,12-13,18,31H,8-9,11H2,1-3H3,(H,27,32)(H,24,26,28).
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one?
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 439.50 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 166645233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).