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

C20H21F2N7O — CID 146202299

IUPAC(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3F)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H21F2N7O/c1-11-17-18(28(3)12(2)19(30)26-17)27-20(25-11)23-7-13-8-24-29(9-13)10-14-4-5-15(21)6-16(14)22/h4-6,8-9,12H,7,10H2,1-3H3,(H,26,30)(H,23,25,27)/t12-/m0/s1
InChIKeyYFDODUZJFOHOFK-LBPRGKRZSA-N
MW413.43 g/mol
LogP2.70
Rot. Bonds5

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

(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (PubChem CID 146202299) has the molecular formula C20H21F2N7O and a molecular weight of 413.43 g/mol. Its IUPAC name is (7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
PubChem CID146202299
Molecular FormulaC20H21F2N7O
Molecular Weight413.43 g/mol
Exact Mass413.18
IUPAC Name(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(F)cc3F)c2)nc2c1NC(=O)[C@H](C)N2C
InChIInChI=1S/C20H21F2N7O/c1-11-17-18(28(3)12(2)19(30)26-17)27-20(25-11)23-7-13-8-24-29(9-13)10-14-4-5-15(21)6-16(14)22/h4-6,8-9,12H,7,10H2,1-3H3,(H,26,30)(H,23,25,27)/t12-/m0/s1
InChIKeyYFDODUZJFOHOFK-LBPRGKRZSA-N
XLogP2.70
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.70
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
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-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
(7S)-2-[[1-[[2-(dimethylamino)-4-pyridinyl]methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195026
(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
4-[[4-[[[(7S)-4,7,8-trimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]pyrazol-1-yl]methyl]benzonitrile
CID 146202281
(7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203606
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-[(2-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146202956
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-[(3-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 166645172

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one (CID 146202299) is (7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is Cc1nc(NCc2cnn(Cc3ccc(F)cc3F)c2)nc2c1NC(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
The InChIKey is YFDODUZJFOHOFK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F2N7O/c1-11-17-18(28(3)12(2)19(30)26-17)27-20(25-11)23-7-13-8-24-29(9-13)10-14-4-5-15(21)6-16(14)22/h4-6,8-9,12H,7,10H2,1-3H3,(H,26,30)(H,23,25,27)/t12-/m0/s1.
What are the key properties of (7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one has a molecular weight of 413.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).