(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

C22H26FN7O — CID 146195281

IUPAC(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(CCCc3ccc(F)cc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C22H26FN7O/c1-14-19-20(29(3)15(2)21(31)27-19)28-22(26-14)24-11-17-12-25-30(13-17)10-4-5-16-6-8-18(23)9-7-16/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,27,31)(H,24,26,28)/t15-/m0/s1
InChIKeyLKXORVMODVZBHV-HNNXBMFYSA-N
MW423.50 g/mol
LogP3.14
Rot. Bonds7

About (7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (PubChem CID 146195281) has the molecular formula C22H26FN7O and a molecular weight of 423.50 g/mol. Its IUPAC name is (7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
PubChem CID146195281
Molecular FormulaC22H26FN7O
Molecular Weight423.50 g/mol
Exact Mass423.22
IUPAC Name(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(CCCc3ccc(F)cc3)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C22H26FN7O/c1-14-19-20(29(3)15(2)21(31)27-19)28-22(26-14)24-11-17-12-25-30(13-17)10-4-5-16-6-8-18(23)9-7-16/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,27,31)(H,24,26,28)/t15-/m0/s1
InChIKeyLKXORVMODVZBHV-HNNXBMFYSA-N
XLogP3.14
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
4,7,8-trimethyl-2-[[1-[3-[6-(trifluoromethyl)-3-pyridinyl]propyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146195261
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299
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-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146203381
methane;sulfane;(7S)-4,7,8-trimethyl-2-[[1-[(2S)-2-methylbutyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 167700422
methane;(7R)-4,7,8-trimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 160575076
2-[[1-[(6-fluoro-4-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195263
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-[(1R)-1-hydroxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202921
(7S)-2-[[1-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202313
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645233

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (CID 146195281) is (7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(CCCc3ccc(F)cc3)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The InChIKey is LKXORVMODVZBHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26FN7O/c1-14-19-20(29(3)15(2)21(31)27-19)28-22(26-14)24-11-17-12-25-30(13-17)10-4-5-16-6-8-18(23)9-7-16/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,27,31)(H,24,26,28)/t15-/m0/s1.
What are the key properties of (7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one has a molecular weight of 423.50 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146195281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).