tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate

C20H24N4O3 — CID 11474117

IUPACtert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate
SMILESCNc1ncnc2c1c(-c1cccc(O)c1)cn2CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H24N4O3/c1-20(2,3)27-16(26)8-9-24-11-15(13-6-5-7-14(25)10-13)17-18(21-4)22-12-23-19(17)24/h5-7,10-12,25H,8-9H2,1-4H3,(H,21,22,23)
InChIKeyHCJOCXGWZGESAW-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate

tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate (PubChem CID 11474117) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate
PubChem CID11474117
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nametert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate
SMILESCNc1ncnc2c1c(-c1cccc(O)c1)cn2CCC(=O)OC(C)(C)C
InChIInChI=1S/C20H24N4O3/c1-20(2,3)27-16(26)8-9-24-11-15(13-6-5-7-14(25)10-13)17-18(21-4)22-12-23-19(17)24/h5-7,10-12,25H,8-9H2,1-4H3,(H,21,22,23)
InChIKeyHCJOCXGWZGESAW-UHFFFAOYSA-N
XLogP3.58
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate (CID 11474117) is tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate is CNc1ncnc2c1c(-c1cccc(O)c1)cn2CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
The InChIKey is HCJOCXGWZGESAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-20(2,3)27-16(26)8-9-24-11-15(13-6-5-7-14(25)10-13)17-18(21-4)22-12-23-19(17)24/h5-7,10-12,25H,8-9H2,1-4H3,(H,21,22,23).
What are the key properties of tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate?
tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate has a molecular weight of 368.44 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(3-hydroxyphenyl)-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 11474117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).