(7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol

C25H33F3N8O2 — CID 146202646

IUPAC(7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol
SMILESCc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(O)[C@H]([C@@H](C)OC(C)(C)C)N2C
InChIInChI=1S/C25H33F3N8O2/c1-14-19-21(35(6)20(22(37)33-19)15(2)38-24(3,4)5)34-23(32-14)30-10-17-11-31-36(13-17)12-16-7-8-18(29-9-16)25(26,27)28/h7-9,11,13,15,20,22,33,37H,10,12H2,1-6H3,(H,30,32,34)/t15-,20+,22?/m1/s1
InChIKeyWHUAJIGVFARUPO-FCOREWAKSA-N
MW534.59 g/mol
LogP3.81
Rot. Bonds7

About (7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol

(7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol (PubChem CID 146202646) has the molecular formula C25H33F3N8O2 and a molecular weight of 534.59 g/mol. Its IUPAC name is (7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol.

Molecular Properties

Compound Name(7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol
PubChem CID146202646
Molecular FormulaC25H33F3N8O2
Molecular Weight534.59 g/mol
Exact Mass534.27
IUPAC Name(7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol
SMILESCc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(O)[C@H]([C@@H](C)OC(C)(C)C)N2C
InChIInChI=1S/C25H33F3N8O2/c1-14-19-21(35(6)20(22(37)33-19)15(2)38-24(3,4)5)34-23(32-14)30-10-17-11-31-36(13-17)12-16-7-8-18(29-9-16)25(26,27)28/h7-9,11,13,15,20,22,33,37H,10,12H2,1-6H3,(H,30,32,34)/t15-,20+,22?/m1/s1
InChIKeyWHUAJIGVFARUPO-FCOREWAKSA-N
XLogP3.81
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol?
The IUPAC name of (7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol (CID 146202646) is (7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol.
What is the SMILES notation for (7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol?
The canonical SMILES for (7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol is Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(O)[C@H]([C@@H](C)OC(C)(C)C)N2C.
What is the InChIKey of (7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol?
The InChIKey is WHUAJIGVFARUPO-FCOREWAKSA-N. The full InChI is InChI=1S/C25H33F3N8O2/c1-14-19-21(35(6)20(22(37)33-19)15(2)38-24(3,4)5)34-23(32-14)30-10-17-11-31-36(13-17)12-16-7-8-18(29-9-16)25(26,27)28/h7-9,11,13,15,20,22,33,37H,10,12H2,1-6H3,(H,30,32,34)/t15-,20+,22?/m1/s1.
What are the key properties of (7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol?
(7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol has a molecular weight of 534.59 g/mol, XLogP of 3.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,8-dimethyl-7-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-6,7-dihydro-5H-pteridin-6-ol is sourced from PubChem (CID 146202646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).