[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C20H23N5O4 — CID 130418517

IUPAC[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCN(c1ccccc1)c1ncnc2c([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)cnn12
InChIInChI=1S/C20H23N5O4/c1-20(2)28-16-14(10-26)27-15(17(16)29-20)13-9-23-25-18(13)21-11-22-19(25)24(3)12-7-5-4-6-8-12/h4-9,11,14-17,26H,10H2,1-3H3/t14-,15+,16-,17+/m1/s1
InChIKeyCQIMGHGFJQVCDH-TWMKSMIVSA-N
MW397.44 g/mol
LogP1.84
Rot. Bonds4

About [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 130418517) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID130418517
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCN(c1ccccc1)c1ncnc2c([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)cnn12
InChIInChI=1S/C20H23N5O4/c1-20(2)28-16-14(10-26)27-15(17(16)29-20)13-9-23-25-18(13)21-11-22-19(25)24(3)12-7-5-4-6-8-12/h4-9,11,14-17,26H,10H2,1-3H3/t14-,15+,16-,17+/m1/s1
InChIKeyCQIMGHGFJQVCDH-TWMKSMIVSA-N
XLogP1.84
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

US10428104, Example 50
CID 122496967
(2S,3R,4S)-1,3,4-trimethoxy-4-[2-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]butan-2-ol
CID 44577782
US10428104, Example 51
CID 122496968
8-[(3aS,6R,6aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 66822570
[(3aS,6R,6aR)-2,2-dimethyl-4-(4-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-diphenylsilane
CID 66822822
2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-one
CID 102334274
2-(hydroxymethyl)-5-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]oxolan-3-ol
CID 102334275
(2R,3S,4R,5R)-2-[(S)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
CID 122496792
2-[Hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
CID 122496810
(2R,3S,4R,5R)-2-[(R)-hydroxy-(1-methylpyrazol-4-yl)methyl]-5-(4-methylpyrrolo[2,3-b]pyridin-1-yl)oxolane-3,4-diol
CID 122496874
[2,2-Dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 123901204
N-methyl-N-phenyl-8-[5-(phenylmethoxymethyl)oxolan-2-yl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 130418486

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 130418517) is [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CN(c1ccccc1)c1ncnc2c([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)cnn12.
What is the InChIKey of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is CQIMGHGFJQVCDH-TWMKSMIVSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-20(2)28-16-14(10-26)27-15(17(16)29-20)13-9-23-25-18(13)21-11-22-19(25)24(3)12-7-5-4-6-8-12/h4-9,11,14-17,26H,10H2,1-3H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 397.44 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aR)-2,2-dimethyl-4-[4-(N-methylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 130418517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).