[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate

C22H27N5O4 — CID 57059639

IUPAC[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate
SMILESCOc1cccc(-c2cn(C3CCN(OC(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C22H27N5O4/c1-22(2,3)30-21(28)31-26-9-8-15(11-26)27-12-17(14-6-5-7-16(10-14)29-4)18-19(23)24-13-25-20(18)27/h5-7,10,12-13,15H,8-9,11H2,1-4H3,(H2,23,24,25)
InChIKeyZLYGKQYSALQQKI-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.80
Rot. Bonds4

About [3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate

[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate (PubChem CID 57059639) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is [3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate
PubChem CID57059639
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate
SMILESCOc1cccc(-c2cn(C3CCN(OC(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C22H27N5O4/c1-22(2,3)30-21(28)31-26-9-8-15(11-26)27-12-17(14-6-5-7-16(10-14)29-4)18-19(23)24-13-25-20(18)27/h5-7,10,12-13,15H,8-9,11H2,1-4H3,(H2,23,24,25)
InChIKeyZLYGKQYSALQQKI-UHFFFAOYSA-N
XLogP3.80
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate?
The IUPAC name of [3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate (CID 57059639) is [3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate.
What is the SMILES notation for [3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate?
The canonical SMILES for [3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate is COc1cccc(-c2cn(C3CCN(OC(=O)OC(C)(C)C)C3)c3ncnc(N)c23)c1.
What is the InChIKey of [3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate?
The InChIKey is ZLYGKQYSALQQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-22(2,3)30-21(28)31-26-9-8-15(11-26)27-12-17(14-6-5-7-16(10-14)29-4)18-19(23)24-13-25-20(18)27/h5-7,10,12-13,15H,8-9,11H2,1-4H3,(H2,23,24,25).
What are the key properties of [3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate?
[3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate has a molecular weight of 425.49 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-5-(3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl] tert-butyl carbonate is sourced from PubChem (CID 57059639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).