tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate

C20H25N7O3 — CID 58847294

IUPACtert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(O)cc1)NCc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C20H25N7O3/c1-20(2,3)30-18(29)14(8-11-4-6-13(28)7-5-11)23-9-12-10-24-17-15(25-12)16(21)26-19(22)27-17/h4-7,10,14,23,28H,8-9H2,1-3H3,(H4,21,22,24,26,27)
InChIKeyONJMDMUUJIHJHY-UHFFFAOYSA-N
MW411.47 g/mol
LogP1.33
Rot. Bonds6

About tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate

tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 58847294) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate
PubChem CID58847294
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Nametert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)C(Cc1ccc(O)cc1)NCc1cnc2nc(N)nc(N)c2n1
InChIInChI=1S/C20H25N7O3/c1-20(2,3)30-18(29)14(8-11-4-6-13(28)7-5-11)23-9-12-10-24-17-15(25-12)16(21)26-19(22)27-17/h4-7,10,14,23,28H,8-9H2,1-3H3,(H4,21,22,24,26,27)
InChIKeyONJMDMUUJIHJHY-UHFFFAOYSA-N
XLogP1.33
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate (CID 58847294) is tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(O)cc1)NCc1cnc2nc(N)nc(N)c2n1.
What is the InChIKey of tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is ONJMDMUUJIHJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-20(2,3)30-18(29)14(8-11-4-6-13(28)7-5-11)23-9-12-10-24-17-15(25-12)16(21)26-19(22)27-17/h4-7,10,14,23,28H,8-9H2,1-3H3,(H4,21,22,24,26,27).
What are the key properties of tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate?
tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 411.47 g/mol, XLogP of 1.33, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2,4-diaminopteridin-6-yl)methylamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 58847294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).