7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine

C23H24ClN3O5 — CID 139488582

IUPAC7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H24ClN3O5/c1-12-15-6-7-27(21(15)26-10-25-12)22-20-19(31-23(2,3)32-20)18(30-22)17-16-5-4-14(24)8-13(16)9-28-11-29-17/h4-8,10,17-20,22H,9,11H2,1-3H3/t17-,18-,19-,20-,22-/m1/s1
InChIKeyQMBQIHQIXIARKM-CDVBAKLBSA-N
MW457.91 g/mol
LogP4.06
Rot. Bonds2

About 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine

7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine (PubChem CID 139488582) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine
PubChem CID139488582
Molecular FormulaC23H24ClN3O5
Molecular Weight457.91 g/mol
Exact Mass457.14
IUPAC Name7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H24ClN3O5/c1-12-15-6-7-27(21(15)26-10-25-12)22-20-19(31-23(2,3)32-20)18(30-22)17-16-5-4-14(24)8-13(16)9-28-11-29-17/h4-8,10,17-20,22H,9,11H2,1-3H3/t17-,18-,19-,20-,22-/m1/s1
InChIKeyQMBQIHQIXIARKM-CDVBAKLBSA-N
XLogP4.06
TPSA76.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine (CID 139488582) is 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCOCc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine?
The InChIKey is QMBQIHQIXIARKM-CDVBAKLBSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c1-12-15-6-7-27(21(15)26-10-25-12)22-20-19(31-23(2,3)32-20)18(30-22)17-16-5-4-14(24)8-13(16)9-28-11-29-17/h4-8,10,17-20,22H,9,11H2,1-3H3/t17-,18-,19-,20-,22-/m1/s1.
What are the key properties of 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine?
7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine has a molecular weight of 457.91 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4R,6R,6aR)-6-[(5R)-8-chloro-1,5-dihydro-2,4-benzodioxepin-5-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 139488582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).