1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol

C23H24ClN3O5 — CID 139488715

IUPAC1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C2OC(O)Cc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H24ClN3O5/c1-11-14-6-7-27(21(14)26-10-25-11)22-20-19(31-23(2,3)32-20)18(30-22)17-15-5-4-13(24)8-12(15)9-16(28)29-17/h4-8,10,16-20,22,28H,9H2,1-3H3/t16?,17?,18-,19-,20-,22-/m1/s1
InChIKeyLWUCXUFZXVUTAC-OHTOEHCXSA-N
MW457.91 g/mol
LogP3.44
Rot. Bonds2

About 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol

1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol (PubChem CID 139488715) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol
PubChem CID139488715
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H](C2OC(O)Cc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H24ClN3O5/c1-11-14-6-7-27(21(14)26-10-25-11)22-20-19(31-23(2,3)32-20)18(30-22)17-15-5-4-13(24)8-12(15)9-16(28)29-17/h4-8,10,16-20,22,28H,9H2,1-3H3/t16?,17?,18-,19-,20-,22-/m1/s1
InChIKeyLWUCXUFZXVUTAC-OHTOEHCXSA-N
XLogP3.44
TPSA87.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol (CID 139488715) is 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol is Cc1ncnc2c1ccn2[C@@H]1O[C@H](C2OC(O)Cc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol?
The InChIKey is LWUCXUFZXVUTAC-OHTOEHCXSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c1-11-14-6-7-27(21(14)26-10-25-11)22-20-19(31-23(2,3)32-20)18(30-22)17-15-5-4-13(24)8-12(15)9-16(28)29-17/h4-8,10,16-20,22,28H,9H2,1-3H3/t16?,17?,18-,19-,20-,22-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol?
1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol has a molecular weight of 457.91 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol is sourced from PubChem (CID 139488715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).