(3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C14H20N4O3S — CID 97386526

IUPAC(3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)ncn1
InChIInChI=1S/C14H20N4O3S/c1-21-14-8-13(15-9-16-14)17-6-4-12-11(17)5-7-18(12)22(19,20)10-2-3-10/h8-12H,2-7H2,1H3/t11-,12+/m0/s1
InChIKeyIDCAORQMDCIIPI-NWDGAFQWSA-N
MW324.41 g/mol
LogP0.63
Rot. Bonds4

About (3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97386526) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is (3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97386526
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC Name(3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)ncn1
InChIInChI=1S/C14H20N4O3S/c1-21-14-8-13(15-9-16-14)17-6-4-12-11(17)5-7-18(12)22(19,20)10-2-3-10/h8-12H,2-7H2,1H3/t11-,12+/m0/s1
InChIKeyIDCAORQMDCIIPI-NWDGAFQWSA-N
XLogP0.63
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole with MolForge

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Related Compounds

7-Cyclopropylsulfonyl-2-(6-methoxypyrimidin-4-yl)-2,7-diazaspiro[3.4]octane
CID 97472641
4-methoxy-2-[(3S)-3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl]pyrimidine
CID 124575254
(3aR,6aS)-4-ethylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155823570
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-propylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155827676
(3aR,6aS)-4-butylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155844708
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155859360
(3aS,6aR)-1-(6-methoxypyrimidin-4-yl)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 171673273
4-(1-Cyclopropylsulfonylpyrrolidin-3-yl)oxy-6-pyrrolidin-1-ylpyrimidine
CID 53185869
(3aS,6aR)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125256804
6-methoxy-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidin-4-amine
CID 50978461
N-(6-methoxypyrimidin-4-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 66327026
N-[[(3aS,6aR)-5-(6-methoxypyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanesulfonamide
CID 97420610

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97386526) is (3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is COc1cc(N2CC[C@@H]3[C@@H]2CCN3S(=O)(=O)C2CC2)ncn1.
What is the InChIKey of (3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is IDCAORQMDCIIPI-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-21-14-8-13(15-9-16-14)17-6-4-12-11(17)5-7-18(12)22(19,20)10-2-3-10/h8-12H,2-7H2,1H3/t11-,12+/m0/s1.
What are the key properties of (3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 324.41 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-cyclopropylsulfonyl-1-(6-methoxypyrimidin-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97386526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).