(7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one

C22H24F3N7O2 — CID 146194005

IUPAC(7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
SMILESCO[C@H](C)[C@H]1C(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C
InChIInChI=1S/C22H24F3N7O2/c1-12(34-4)19-21(33)30(2)17-9-27-22(29-20(17)31(19)3)26-7-14-8-28-32(11-14)10-13-5-15(23)18(25)16(24)6-13/h5-6,8-9,11-12,19H,7,10H2,1-4H3,(H,26,27,29)/t12-,19+/m1/s1
InChIKeyZNWJPVBPUOJBOL-BLVKFPJESA-N
MW475.48 g/mol
LogP2.57
Rot. Bonds7

About (7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one

(7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one (PubChem CID 146194005) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is (7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
PubChem CID146194005
Molecular FormulaC22H24F3N7O2
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Name(7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
SMILESCO[C@H](C)[C@H]1C(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C
InChIInChI=1S/C22H24F3N7O2/c1-12(34-4)19-21(33)30(2)17-9-27-22(29-20(17)31(19)3)26-7-14-8-28-32(11-14)10-13-5-15(23)18(25)16(24)6-13/h5-6,8-9,11-12,19H,7,10H2,1-4H3,(H,26,27,29)/t12-,19+/m1/s1
InChIKeyZNWJPVBPUOJBOL-BLVKFPJESA-N
XLogP2.57
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one with MolForge

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Related Compounds

5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 146194297
(7S)-7-ethyl-5-methyl-8-(1,2,2-trifluoroethyl)-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
CID 175601702
5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane
CID 153355462
(7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194634
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
CID 146194259
7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-5-propan-2-yl-7H-pteridin-6-one
CID 146203317
7-ethyl-5-(2-fluoroethyl)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-7H-pteridin-6-one
CID 146203269
(2S)-7-[[1-[(3-fluoro-4-methylphenyl)methyl]pyrazol-4-yl]methylamino]-2-[(1R)-1-methoxyethyl]-1,5-dimethyl-2,4-dihydropyrido[3,4-b]pyrazin-3-one
CID 146202806
(6aS)-5-methyl-2-[[1-[(3-propan-2-ylphenyl)methyl]pyrazol-4-yl]methylamino]-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;sulfane
CID 158374526
7-(1-methoxycyclobutyl)-4,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146193931
(7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 159294376
(7S)-2-[[1-[(6-chloro-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-7-[(1R)-1-methoxyethyl]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146195125

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
The IUPAC name of (7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one (CID 146194005) is (7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one.
What is the SMILES notation for (7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
The canonical SMILES for (7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one is CO[C@H](C)[C@H]1C(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C.
What is the InChIKey of (7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
The InChIKey is ZNWJPVBPUOJBOL-BLVKFPJESA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-12(34-4)19-21(33)30(2)17-9-27-22(29-20(17)31(19)3)26-7-14-8-28-32(11-14)10-13-5-15(23)18(25)16(24)6-13/h5-6,8-9,11-12,19H,7,10H2,1-4H3,(H,26,27,29)/t12-,19+/m1/s1.
What are the key properties of (7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
(7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one has a molecular weight of 475.48 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(1R)-1-methoxyethyl]-5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one is sourced from PubChem (CID 146194005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).