(5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

C25H29ClFN5OS — CID 176866494

IUPAC(5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=[S@@]1CCc2nc(N3C[C@H]4CC(c5ccc(Cl)cc5)=C[C@H]4C3)nc(NC3CN(CCCF)C3)c21
InChIInChI=1S/C25H29ClFN5OS/c26-20-4-2-16(3-5-20)17-10-18-12-32(13-19(18)11-17)25-29-22-6-9-34(33)23(22)24(30-25)28-21-14-31(15-21)8-1-7-27/h2-5,10,18-19,21H,1,6-9,11-15H2,(H,28,29,30)/t18-,19+,34+/m0/s1
InChIKeyFXCJEOBRGHIJIR-FURWZABYSA-N
MW502.06 g/mol
LogP3.79
Rot. Bonds7

About (5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine

(5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (PubChem CID 176866494) has the molecular formula C25H29ClFN5OS and a molecular weight of 502.06 g/mol. Its IUPAC name is (5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
PubChem CID176866494
Molecular FormulaC25H29ClFN5OS
Molecular Weight502.06 g/mol
Exact Mass501.18
IUPAC Name(5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
SMILESO=[S@@]1CCc2nc(N3C[C@H]4CC(c5ccc(Cl)cc5)=C[C@H]4C3)nc(NC3CN(CCCF)C3)c21
InChIInChI=1S/C25H29ClFN5OS/c26-20-4-2-16(3-5-20)17-10-18-12-32(13-19(18)11-17)25-29-22-6-9-34(33)23(22)24(30-25)28-21-14-31(15-21)8-1-7-27/h2-5,10,18-19,21H,1,6-9,11-15H2,(H,28,29,30)/t18-,19+,34+/m0/s1
InChIKeyFXCJEOBRGHIJIR-FURWZABYSA-N
XLogP3.79
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of (5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine (CID 176866494) is (5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for (5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for (5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is O=[S@@]1CCc2nc(N3C[C@H]4CC(c5ccc(Cl)cc5)=C[C@H]4C3)nc(NC3CN(CCCF)C3)c21.
What is the InChIKey of (5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
The InChIKey is FXCJEOBRGHIJIR-FURWZABYSA-N. The full InChI is InChI=1S/C25H29ClFN5OS/c26-20-4-2-16(3-5-20)17-10-18-12-32(13-19(18)11-17)25-29-22-6-9-34(33)23(22)24(30-25)28-21-14-31(15-21)8-1-7-27/h2-5,10,18-19,21H,1,6-9,11-15H2,(H,28,29,30)/t18-,19+,34+/m0/s1.
What are the key properties of (5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine?
(5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine has a molecular weight of 502.06 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-[1-(3-fluoropropyl)azetidin-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 176866494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).