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

C20H22FN7O — CID 146202792

IUPAC2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C(C)N2C
InChIInChI=1S/C20H22FN7O/c1-12-17-18(27(3)13(2)19(29)25-17)26-20(24-12)22-8-15-9-23-28(11-15)10-14-4-6-16(21)7-5-14/h4-7,9,11,13H,8,10H2,1-3H3,(H,25,29)(H,22,24,26)
InChIKeyMRSNHLWSHGAFRX-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.56
Rot. Bonds5

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

2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (PubChem CID 146202792) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
PubChem CID146202792
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C(C)N2C
InChIInChI=1S/C20H22FN7O/c1-12-17-18(27(3)13(2)19(29)25-17)26-20(24-12)22-8-15-9-23-28(11-15)10-14-4-6-16(21)7-5-14/h4-7,9,11,13H,8,10H2,1-3H3,(H,25,29)(H,22,24,26)
InChIKeyMRSNHLWSHGAFRX-UHFFFAOYSA-N
XLogP2.56
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
CID 146202281
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202921
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
methanethiol;(7S)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 153355446
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645233
2-[[1-[(6-fluoro-4-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195263
(7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195026
2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203381
(7S)-7,8-dimethyl-4-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194132
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 167700422

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (CID 146202792) is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3ccc(F)cc3)c2)nc2c1NC(=O)C(C)N2C.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The InChIKey is MRSNHLWSHGAFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-12-17-18(27(3)13(2)19(29)25-17)26-20(24-12)22-8-15-9-23-28(11-15)10-14-4-6-16(21)7-5-14/h4-7,9,11,13H,8,10H2,1-3H3,(H,25,29)(H,22,24,26).
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one has a molecular weight of 395.44 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).