2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid

C21H29N5O5S — CID 123697618

IUPAC2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid
SMILESCCCSc1nc(C2CCC2)c2nnn(C3CC(OCC(=O)O)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C21H29N5O5S/c1-4-8-32-20-22-15(11-6-5-7-11)16-19(23-20)26(25-24-16)12-9-13(29-10-14(27)28)18-17(12)30-21(2,3)31-18/h11-13,17-18H,4-10H2,1-3H3,(H,27,28)
InChIKeyBQRNFQXHJXUHKG-UHFFFAOYSA-N
MW463.56 g/mol
LogP2.93
Rot. Bonds8

About 2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid

2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid (PubChem CID 123697618) has the molecular formula C21H29N5O5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid
PubChem CID123697618
Molecular FormulaC21H29N5O5S
Molecular Weight463.56 g/mol
Exact Mass463.19
IUPAC Name2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid
SMILESCCCSc1nc(C2CCC2)c2nnn(C3CC(OCC(=O)O)C4OC(C)(C)OC43)c2n1
InChIInChI=1S/C21H29N5O5S/c1-4-8-32-20-22-15(11-6-5-7-11)16-19(23-20)26(25-24-16)12-9-13(29-10-14(27)28)18-17(12)30-21(2,3)31-18/h11-13,17-18H,4-10H2,1-3H3,(H,27,28)
InChIKeyBQRNFQXHJXUHKG-UHFFFAOYSA-N
XLogP2.93
TPSA121.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 21035774
ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate
CID 89036382
ethyl 2-[(3aR,4S,6R,6aS)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclopentane]-4-yl]oxyacetate;ethyl 2-[(1S,2S,3S,4R)-4-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,3-dihydroxycyclopentyl]oxyacetate
CID 160623487
(4S,6R)-6-(7-chloro-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 90269340
methyl 2-[[(3aR,4S,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
CID 126725596
2-[[(4R,6R)-6-[7-[(4-fluorophenyl)methylamino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 175270029
6-(7-amino-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 22268920
2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]-N,N-diphenylacetamide
CID 118626508
(3aR,4S,6R,6aS)-6-(7-ethoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71526429
ethyl 2-[[(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetate
CID 144950135
(3aR,4S,6R,6aS)-2,2-dimethyl-6-(7-phenoxy-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
CID 71526431
3-[(3aS,4R,6R,6aR)-4-[7-(butylamino)-5-pentylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]prop-2-enoic acid
CID 56609390

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid (CID 123697618) is 2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid is CCCSc1nc(C2CCC2)c2nnn(C3CC(OCC(=O)O)C4OC(C)(C)OC43)c2n1.
What is the InChIKey of 2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid?
The InChIKey is BQRNFQXHJXUHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5S/c1-4-8-32-20-22-15(11-6-5-7-11)16-19(23-20)26(25-24-16)12-9-13(29-10-14(27)28)18-17(12)30-21(2,3)31-18/h11-13,17-18H,4-10H2,1-3H3,(H,27,28).
What are the key properties of 2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid?
2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid has a molecular weight of 463.56 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(7-cyclobutyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]acetic acid is sourced from PubChem (CID 123697618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).