[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

C24H30N4O5S — CID 62707464

IUPAC[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCc1cc2cc(-c3c(C)nc(S(C)=O)nc3N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc2cn1
InChIInChI=1S/C24H30N4O5S/c1-6-15-7-13-9-17(31-18(13)10-25-15)19-12(2)26-23(34(5)30)28-22(19)27-16-8-14(11-29)20-21(16)33-24(3,4)32-20/h7,9-10,14,16,20-21,29H,6,8,11H2,1-5H3,(H,26,27,28)/t14-,16-,20-,21+,34?/m1/s1
InChIKeyKIXUDDVXUNMKAH-OEIJRLDZSA-N
MW486.59 g/mol
LogP3.21
Rot. Bonds6

About [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol

[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (PubChem CID 62707464) has the molecular formula C24H30N4O5S and a molecular weight of 486.59 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
PubChem CID62707464
Molecular FormulaC24H30N4O5S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC Name[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
SMILESCCc1cc2cc(-c3c(C)nc(S(C)=O)nc3N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc2cn1
InChIInChI=1S/C24H30N4O5S/c1-6-15-7-13-9-17(31-18(13)10-25-15)19-12(2)26-23(34(5)30)28-22(19)27-16-8-14(11-29)20-21(16)33-24(3,4)32-20/h7,9-10,14,16,20-21,29H,6,8,11H2,1-5H3,(H,26,27,28)/t14-,16-,20-,21+,34?/m1/s1
InChIKeyKIXUDDVXUNMKAH-OEIJRLDZSA-N
XLogP3.21
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfonylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570211
[(3aS,6R,6aR)-4-[[2-(2,3-dihydrofuran-5-ylmethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 70644035
(1R,2S,3R,5R)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(4,4,4-trifluorobutylamino)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 62707153
[4-[[2-[(3,5-dimethoxyphenyl)methylamino]-5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methylpyrimidin-4-yl]amino]-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
CID 91247868
[(3aS,6aR)-4-[(3-ethynyl-4-methyl-6-methylsulfinyl-2-pyridinyl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570499
[(1R,3S)-3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 70644097
(1R,2S,3R,5R)-3-[[6-chloro-2-(2-ethoxyethylamino)-5-(5-ethylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 58570971
[3a-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]methanol
CID 91374588
(1S,2R,3R)-3-(hydroxymethyl)-5-[[6-methyl-5-(5-methylfuro[2,3-c]pyridin-2-yl)-2-(pentylamino)pyrimidin-4-yl]amino]cyclopentane-1,2-diol
CID 70919396
[(3aS,4R,6R,6aR)-4-[(2-chloro-5-iodopyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 178082143
[3-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-(1,3-thiazol-2-ylmethylamino)pyrimidin-4-yl]amino]-2,3-dimethylcyclopentyl]methanol
CID 91022304
[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[[6-methyl-5-([1,3]oxazolo[4,5-c]pyridin-2-yl)-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol
CID 58570929

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol (CID 62707464) is [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is CCc1cc2cc(-c3c(C)nc(S(C)=O)nc3N[C@@H]3C[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)oc2cn1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
The InChIKey is KIXUDDVXUNMKAH-OEIJRLDZSA-N. The full InChI is InChI=1S/C24H30N4O5S/c1-6-15-7-13-9-17(31-18(13)10-25-15)19-12(2)26-23(34(5)30)28-22(19)27-16-8-14(11-29)20-21(16)33-24(3,4)32-20/h7,9-10,14,16,20-21,29H,6,8,11H2,1-5H3,(H,26,27,28)/t14-,16-,20-,21+,34?/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol?
[(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol has a molecular weight of 486.59 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-[[5-(5-ethylfuro[2,3-c]pyridin-2-yl)-6-methyl-2-methylsulfinylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 62707464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).