1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea

C20H25N7O2 — CID 51355057

IUPAC1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3C)n2)cc1
InChIInChI=1S/C20H25N7O2/c1-4-21-20(28)23-15-7-5-14(6-8-15)17-24-18-16(26(3)12-22-18)19(25-17)27-9-10-29-11-13(27)2/h5-8,12-13H,4,9-11H2,1-3H3,(H2,21,23,28)/t13-/m0/s1
InChIKeyVNORXAXGKIUEIT-ZDUSSCGKSA-N
MW395.47 g/mol
LogP2.40
Rot. Bonds4

About 1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea

1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea (PubChem CID 51355057) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
PubChem CID51355057
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3C)n2)cc1
InChIInChI=1S/C20H25N7O2/c1-4-21-20(28)23-15-7-5-14(6-8-15)17-24-18-16(26(3)12-22-18)19(25-17)27-9-10-29-11-13(27)2/h5-8,12-13H,4,9-11H2,1-3H3,(H2,21,23,28)/t13-/m0/s1
InChIKeyVNORXAXGKIUEIT-ZDUSSCGKSA-N
XLogP2.40
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea (CID 51355057) is 1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(ncn3C)n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
The InChIKey is VNORXAXGKIUEIT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-4-21-20(28)23-15-7-5-14(6-8-15)17-24-18-16(26(3)12-22-18)19(25-17)27-9-10-29-11-13(27)2/h5-8,12-13H,4,9-11H2,1-3H3,(H2,21,23,28)/t13-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea has a molecular weight of 395.47 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea is sourced from PubChem (CID 51355057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).