(7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one

C22H26FN7O2 — CID 146203606

IUPAC(7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(F)cc4OC)c3)nc2N1C
InChIInChI=1S/C22H26FN7O2/c1-5-17-21(31)27-19-13(2)26-22(28-20(19)29(17)3)24-9-14-10-25-30(11-14)12-15-6-7-16(23)8-18(15)32-4/h6-8,10-11,17H,5,9,12H2,1-4H3,(H,27,31)(H,24,26,28)/t17-/m0/s1
InChIKeyIWVCFCUMFVNSCE-KRWDZBQOSA-N
MW439.50 g/mol
LogP2.96
Rot. Bonds7

About (7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 146203606) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is (7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID146203606
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name(7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(F)cc4OC)c3)nc2N1C
InChIInChI=1S/C22H26FN7O2/c1-5-17-21(31)27-19-13(2)26-22(28-20(19)29(17)3)24-9-14-10-25-30(11-14)12-15-6-7-16(23)8-18(15)32-4/h6-8,10-11,17H,5,9,12H2,1-4H3,(H,27,31)(H,24,26,28)/t17-/m0/s1
InChIKeyIWVCFCUMFVNSCE-KRWDZBQOSA-N
XLogP2.96
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7S)-7-ethyl-4,8-dimethyl-2-[[1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146203203
(7S)-7-ethyl-2-[[1-[(5-fluoro-6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203103
(7S)-2-[[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202299
(7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146202460
(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
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropyl)-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645233
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146202792
(7R)-7-ethyl-4,8-dimethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one;methane
CID 161040864
(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202386
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
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281

Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 146203606) is (7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one is CC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(Cc4ccc(F)cc4OC)c3)nc2N1C.
What is the InChIKey of (7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is IWVCFCUMFVNSCE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-5-17-21(31)27-19-13(2)26-22(28-20(19)29(17)3)24-9-14-10-25-30(11-14)12-15-6-7-16(23)8-18(15)32-4/h6-8,10-11,17H,5,9,12H2,1-4H3,(H,27,31)(H,24,26,28)/t17-/m0/s1.
What are the key properties of (7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 439.50 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-2-[[1-[(4-fluoro-2-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146203606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).