ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate

C22H25Cl2N5O4 — CID 59276054

IUPACethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CC1)C2
InChIInChI=1S/C22H25Cl2N5O4/c1-4-32-19(30)22(2,3)33-16-8-11(23)7-14(24)17(16)18-13-9-29(21(31)26-12-5-6-12)10-15(13)27-20(25)28-18/h7-8,12H,4-6,9-10H2,1-3H3,(H,26,31)(H2,25,27,28)
InChIKeyIQGPMBUBFGLKBE-UHFFFAOYSA-N
MW494.38 g/mol
LogP3.94
Rot. Bonds6

About ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate

ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate (PubChem CID 59276054) has the molecular formula C22H25Cl2N5O4 and a molecular weight of 494.38 g/mol. Its IUPAC name is ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate
PubChem CID59276054
Molecular FormulaC22H25Cl2N5O4
Molecular Weight494.38 g/mol
Exact Mass493.13
IUPAC Nameethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CC1)C2
InChIInChI=1S/C22H25Cl2N5O4/c1-4-32-19(30)22(2,3)33-16-8-11(23)7-14(24)17(16)18-13-9-29(21(31)26-12-5-6-12)10-15(13)27-20(25)28-18/h7-8,12H,4-6,9-10H2,1-3H3,(H,26,31)(H2,25,27,28)
InChIKeyIQGPMBUBFGLKBE-UHFFFAOYSA-N
XLogP3.94
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate (CID 59276054) is ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1cc(Cl)cc(Cl)c1-c1nc(N)nc2c1CN(C(=O)NC1CC1)C2.
What is the InChIKey of ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate?
The InChIKey is IQGPMBUBFGLKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5O4/c1-4-32-19(30)22(2,3)33-16-8-11(23)7-14(24)17(16)18-13-9-29(21(31)26-12-5-6-12)10-15(13)27-20(25)28-18/h7-8,12H,4-6,9-10H2,1-3H3,(H,26,31)(H2,25,27,28).
What are the key properties of ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate?
ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate has a molecular weight of 494.38 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-amino-6-(cyclopropylcarbamoyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3,5-dichlorophenoxy]-2-methylpropanoate is sourced from PubChem (CID 59276054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).