7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline

C23H21ClN4O3S — CID 126637721

IUPAC7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CSc1ccc3cccnc3c1)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C23H21ClN4O3S/c1-23(2)30-18-17(11-32-14-6-5-13-4-3-8-25-16(13)10-14)29-22(19(18)31-23)28-9-7-15-20(24)26-12-27-21(15)28/h3-10,12,17-19,22H,11H2,1-2H3/t17-,18-,19-,22-/m1/s1
InChIKeyMHGLPQWWSILAIZ-JPAWQOSXSA-N
MW468.97 g/mol
LogP4.84
Rot. Bonds4

About 7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline

7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline (PubChem CID 126637721) has the molecular formula C23H21ClN4O3S and a molecular weight of 468.97 g/mol. Its IUPAC name is 7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline.

Molecular Properties

Compound Name7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline
PubChem CID126637721
Molecular FormulaC23H21ClN4O3S
Molecular Weight468.97 g/mol
Exact Mass468.10
IUPAC Name7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CSc1ccc3cccnc3c1)O[C@H]2n1ccc2c(Cl)ncnc21
InChIInChI=1S/C23H21ClN4O3S/c1-23(2)30-18-17(11-32-14-6-5-13-4-3-8-25-16(13)10-14)29-22(19(18)31-23)28-9-7-15-20(24)26-12-27-21(15)28/h3-10,12,17-19,22H,11H2,1-2H3/t17-,18-,19-,22-/m1/s1
InChIKeyMHGLPQWWSILAIZ-JPAWQOSXSA-N
XLogP4.84
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline with MolForge

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Related Compounds

5-[[(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]methoxy]quinoline
CID 126637699
7-[(E)-2-[(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]ethenyl]quinoline
CID 126637443
9-[(3aR,4R,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 87303702
N-[[(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]methyl]-3-bromoquinolin-7-amine
CID 126637966
[(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]methanol;7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(naphthalen-2-yloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-chloropyrrolo[2,3-d]pyrimidine;naphthalen-2-ol
CID 158407283
methyl 7-[2-[(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]ethyl]quinoline-2-carboxylate
CID 155315071
[(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]methyl 2-methylpropanoate
CID 169132844
7-[(3aR,4R,6S,6aR)-6-[(4R)-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-chloropyrrolo[2,3-d]pyrimidine
CID 122482752
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-chloropyrrolo[2,3-d]pyrimidine
CID 122482754
(3aR,4R,6S,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde;[(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]methanol;deuterioethane
CID 165097278
N'-[7-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-[[6-(trifluoromethyl)quinolin-7-yl]oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 126637962
[(3aR,4R,6S,6aS)-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-chlorophenyl)methanone
CID 122669415

Frequently Asked Questions

What is the IUPAC name of 7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline?
The IUPAC name of 7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline (CID 126637721) is 7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline.
What is the SMILES notation for 7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline?
The canonical SMILES for 7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CSc1ccc3cccnc3c1)O[C@H]2n1ccc2c(Cl)ncnc21.
What is the InChIKey of 7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline?
The InChIKey is MHGLPQWWSILAIZ-JPAWQOSXSA-N. The full InChI is InChI=1S/C23H21ClN4O3S/c1-23(2)30-18-17(11-32-14-6-5-13-4-3-8-25-16(13)10-14)29-22(19(18)31-23)28-9-7-15-20(24)26-12-27-21(15)28/h3-10,12,17-19,22H,11H2,1-2H3/t17-,18-,19-,22-/m1/s1.
What are the key properties of 7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline?
7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline has a molecular weight of 468.97 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3aR,4R,6S,6aS)-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]methylsulfanyl]quinoline is sourced from PubChem (CID 126637721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).