(1R)-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-1,4-dihydroisochromen-3-one

C23H22ClN3O5 — CID 139488637

IUPAC(1R)-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-1,4-dihydroisochromen-3-one
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)Cc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H22ClN3O5/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/h4-8,10,17-20,22H,9H2,1-3H3/t17-,18-,19-,20-,22-/m1/s1
InChIKeyKCPDIVYTPIGFGW-CDVBAKLBSA-N
MW455.90 g/mol
LogP3.65
Rot. Bonds2

About (1R)-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-1,4-dihydroisochromen-3-one

(1R)-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-1,4-dihydroisochromen-3-one (PubChem CID 139488637) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is (1R)-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-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name(1R)-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-1,4-dihydroisochromen-3-one
PubChem CID139488637
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name(1R)-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-1,4-dihydroisochromen-3-one
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)Cc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C23H22ClN3O5/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/h4-8,10,17-20,22H,9H2,1-3H3/t17-,18-,19-,20-,22-/m1/s1
InChIKeyKCPDIVYTPIGFGW-CDVBAKLBSA-N
XLogP3.65
TPSA84.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R)-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-1,4-dihydroisochromen-3-one with MolForge

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Related Compounds

(1R)-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-isoquinoline-2-carboxylic acid
CID 139488394
7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine
CID 139488504
(1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-3,4-dihydro-1H-isochromen-3-ol
CID 139488502
7-[(3aR,4R,6R,6aR)-6-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(2R,3R,4S,5S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(1S)-5-chloro-1,3-dihydro-2-benzofuran-1-yl]oxolane-3,4-diol
CID 159824173
7-[(3aR,4R,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-methylpyrrolo[2,3-d]pyrimidine
CID 122482658
7-[(3aR,4R,6R,6aR)-6-[(1R,4S)-6-chloro-4-fluoro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 139488704
(2S,3S,4R,5R)-2-[(1R)-5-chloro-3,3-dimethyl-1H-2-benzofuran-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488434
(2S,3S,4R,5R)-2-[(1R)-8-chloro-3,3-difluoro-5,6-dihydro-1H-2,4-benzodioxocin-1-yl]-4-methyl-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 155311125
7-[(3aS,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-4-methylpyrrolo[2,3-d]pyrimidine
CID 122497022
1-[(3aR,4R,6R,6aS)-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]prop-2-yn-1-one
CID 122482745
7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;7-[(3aR,4R,6R,6aR)-6-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-methylpyrrolo[2,3-d]pyrimidin-4-amine;(2S,3S,4R,5R)-2-[(1R)-6-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol;methane
CID 159006274
(2S,3S,4R,5R)-2-[(1R)-5-chloro-1,3-dihydro-2-benzothiophen-1-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 139488576

Frequently Asked Questions

What is the IUPAC name of (1R)-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-1,4-dihydroisochromen-3-one?
The IUPAC name of (1R)-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-1,4-dihydroisochromen-3-one (CID 139488637) is (1R)-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-1,4-dihydroisochromen-3-one.
What is the SMILES notation for (1R)-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-1,4-dihydroisochromen-3-one?
The canonical SMILES for (1R)-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-1,4-dihydroisochromen-3-one is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)Cc3cc(Cl)ccc32)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1R)-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-1,4-dihydroisochromen-3-one?
The InChIKey is KCPDIVYTPIGFGW-CDVBAKLBSA-N. The full InChI is InChI=1S/C23H22ClN3O5/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/h4-8,10,17-20,22H,9H2,1-3H3/t17-,18-,19-,20-,22-/m1/s1.
What are the key properties of (1R)-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-1,4-dihydroisochromen-3-one?
(1R)-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-1,4-dihydroisochromen-3-one has a molecular weight of 455.90 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-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-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 139488637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).