5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

C22H34ClN5O3Si — CID 87577110

IUPAC5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1c(C)c(CN2CC(CO[Si](C)(C)C(C)(C)C)c3c(Cl)nc(N)nc32)c[n+]([O-])c1C
InChIInChI=1S/C22H34ClN5O3Si/c1-13-15(11-28(29)14(2)18(13)30-6)9-27-10-16(12-31-32(7,8)22(3,4)5)17-19(23)25-21(24)26-20(17)27/h11,16H,9-10,12H2,1-8H3,(H2,24,25,26)
InChIKeyZOWOLXGOJPKUME-UHFFFAOYSA-N
MW480.09 g/mol
LogP4.10
Rot. Bonds6

About 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine

5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 87577110) has the molecular formula C22H34ClN5O3Si and a molecular weight of 480.09 g/mol. Its IUPAC name is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID87577110
Molecular FormulaC22H34ClN5O3Si
Molecular Weight480.09 g/mol
Exact Mass479.21
IUPAC Name5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1c(C)c(CN2CC(CO[Si](C)(C)C(C)(C)C)c3c(Cl)nc(N)nc32)c[n+]([O-])c1C
InChIInChI=1S/C22H34ClN5O3Si/c1-13-15(11-28(29)14(2)18(13)30-6)9-27-10-16(12-31-32(7,8)22(3,4)5)17-19(23)25-21(24)26-20(17)27/h11,16H,9-10,12H2,1-8H3,(H2,24,25,26)
InChIKeyZOWOLXGOJPKUME-UHFFFAOYSA-N
XLogP4.10
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.09
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine (CID 87577110) is 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is COc1c(C)c(CN2CC(CO[Si](C)(C)C(C)(C)C)c3c(Cl)nc(N)nc32)c[n+]([O-])c1C.
What is the InChIKey of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is ZOWOLXGOJPKUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN5O3Si/c1-13-15(11-28(29)14(2)18(13)30-6)9-27-10-16(12-31-32(7,8)22(3,4)5)17-19(23)25-21(24)26-20(17)27/h11,16H,9-10,12H2,1-8H3,(H2,24,25,26).
What are the key properties of 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine?
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 480.09 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-chloro-7-[(5-methoxy-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 87577110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).