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

C22H26FN7O — CID 146202956

IUPAC2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccccc3F)c2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C22H26FN7O/c1-13(2)19-21(31)27-18-14(3)26-22(28-20(18)29(19)4)24-9-15-10-25-30(11-15)12-16-7-5-6-8-17(16)23/h5-8,10-11,13,19H,9,12H2,1-4H3,(H,27,31)(H,24,26,28)
InChIKeyQNNPJXJLIJKMIR-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.19
Rot. Bonds6

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

2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146202956) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is 2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146202956
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Name2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccccc3F)c2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C22H26FN7O/c1-13(2)19-21(31)27-18-14(3)26-22(28-20(18)29(19)4)24-9-15-10-25-30(11-15)12-16-7-5-6-8-17(16)23/h5-8,10-11,13,19H,9,12H2,1-4H3,(H,27,31)(H,24,26,28)
InChIKeyQNNPJXJLIJKMIR-UHFFFAOYSA-N
XLogP3.19
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(7S)-2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 158753000
(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 159637439
(7S)-2-[[1-[(2,3-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1S)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203399
(7S)-2-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 166645172
(7S)-4,8-dimethyl-2-[[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 153444773
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202921
2-[[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yloxy-5,7-dihydropteridin-6-one
CID 146203279
(7R)-2-[[1-[[6-(difluoromethoxy)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194899
(7S)-7-(dihydroxymethyl)-2-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane
CID 160551061
(7S)-2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 153444538
2-[[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(1-hydroxyethyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202771
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of 2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146202956) is 2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for 2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3ccccc3F)c2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is QNNPJXJLIJKMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-13(2)19-21(31)27-18-14(3)26-22(28-20(18)29(19)4)24-9-15-10-25-30(11-15)12-16-7-5-6-8-17(16)23/h5-8,10-11,13,19H,9,12H2,1-4H3,(H,27,31)(H,24,26,28).
What are the key properties of 2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 423.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).