[(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol

C22H23Cl2N3O4 — CID 137479731

IUPAC[(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol
SMILESCc1cc(C(O)[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@]23C)ccc1Cl
InChIInChI=1S/C22H23Cl2N3O4/c1-11-9-12(5-6-14(11)23)15(28)16-22(4)17(30-21(2,3)31-22)20(29-16)27-8-7-13-18(24)25-10-26-19(13)27/h5-10,15-17,20,28H,1-4H3/t15?,16-,17+,20-,22-/m1/s1
InChIKeyIRYADZLTJJOTCD-GLHHXHPMSA-N
MW464.35 g/mol
LogP4.59
Rot. Bonds3

About [(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol

[(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol (PubChem CID 137479731) has the molecular formula C22H23Cl2N3O4 and a molecular weight of 464.35 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol
PubChem CID137479731
Molecular FormulaC22H23Cl2N3O4
Molecular Weight464.35 g/mol
Exact Mass463.11
IUPAC Name[(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol
SMILESCc1cc(C(O)[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@]23C)ccc1Cl
InChIInChI=1S/C22H23Cl2N3O4/c1-11-9-12(5-6-14(11)23)15(28)16-22(4)17(30-21(2,3)31-22)20(29-16)27-8-7-13-18(24)25-10-26-19(13)27/h5-10,15-17,20,28H,1-4H3/t15?,16-,17+,20-,22-/m1/s1
InChIKeyIRYADZLTJJOTCD-GLHHXHPMSA-N
XLogP4.59
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol with MolForge

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Related Compounds

CID 167995218
CID 167995218
(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-(3-chloro-4-fluorophenyl)methanol
CID 135307650
(2R,3S,4R,5R)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479651
[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(3,4-dichlorophenyl)methanol
CID 135307629
(2R,3S,4R,5R)-2-[(R)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 137479755
(2R,3S,4R,5R)-2-[(R)-(4-chloro-3-fluorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479724
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol
CID 137479665
(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methyloxolane-3,4-diol;sulfuric acid
CID 137479779
7-[(3aS,4S,6R,6aR)-4-ethyl-2,2,3a,4-tetramethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 167586822
(2R,3S,4R,5R)-2-[(4-chlorophenyl)-hydroxymethyl]-5-[4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methyloxolane-3,4-diol;hydrochloride
CID 137479691
7-[(3aR,6R,6aS)-4-ethenyl-2,2,3a-trimethyl-6,6a-dihydrocyclopenta[d][1,3]dioxol-6-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 138748485
(2R,3S,4R,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-[[3-(difluoromethyl)-2,5-difluorophenyl]-hydroxymethyl]-3-methyloxolane-3,4-diol
CID 146347145

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol (CID 137479731) is [(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol is Cc1cc(C(O)[C@H]2O[C@@H](n3ccc4c(Cl)ncnc43)[C@@H]3OC(C)(C)O[C@]23C)ccc1Cl.
What is the InChIKey of [(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol?
The InChIKey is IRYADZLTJJOTCD-GLHHXHPMSA-N. The full InChI is InChI=1S/C22H23Cl2N3O4/c1-11-9-12(5-6-14(11)23)15(28)16-22(4)17(30-21(2,3)31-22)20(29-16)27-8-7-13-18(24)25-10-26-19(13)27/h5-10,15-17,20,28H,1-4H3/t15?,16-,17+,20-,22-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol?
[(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol has a molecular weight of 464.35 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-6-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-(4-chloro-3-methylphenyl)methanol is sourced from PubChem (CID 137479731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).