7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C20H21ClN4O4S — CID 139488368

IUPAC7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@@H]2[C@@H]1OCCc2cc(Cl)sc21
InChIInChI=1S/C20H21ClN4O4S/c1-20(2)28-13-12(14-16-9(4-6-26-14)7-11(21)30-16)27-19(15(13)29-20)25-5-3-10-17(22)23-8-24-18(10)25/h3,5,7-8,12-15,19H,4,6H2,1-2H3,(H2,22,23,24)/t12-,13+,14-,15+,19+/m0/s1
InChIKeyAMFRWUSIHXXJTC-FVBMSTDLSA-N
MW448.93 g/mol
LogP3.46
Rot. Bonds2

About 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139488368) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139488368
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@@H]2[C@@H]1OCCc2cc(Cl)sc21
InChIInChI=1S/C20H21ClN4O4S/c1-20(2)28-13-12(14-16-9(4-6-26-14)7-11(21)30-16)27-19(15(13)29-20)25-5-3-10-17(22)23-8-24-18(10)25/h3,5,7-8,12-15,19H,4,6H2,1-2H3,(H2,22,23,24)/t12-,13+,14-,15+,19+/m0/s1
InChIKeyAMFRWUSIHXXJTC-FVBMSTDLSA-N
XLogP3.46
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-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 139488368) is 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@@H]2[C@@H]1OCCc2cc(Cl)sc21.
What is the InChIKey of 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AMFRWUSIHXXJTC-FVBMSTDLSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-20(2)28-13-12(14-16-9(4-6-26-14)7-11(21)30-16)27-19(15(13)29-20)25-5-3-10-17(22)23-8-24-18(10)25/h3,5,7-8,12-15,19H,4,6H2,1-2H3,(H2,22,23,24)/t12-,13+,14-,15+,19+/m0/s1.
What are the key properties of 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 448.93 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aR,4R,6S,6aR)-6-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139488368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).