1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea

C23H31N7O3 — CID 51355622

IUPAC1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)nc(C(C)(C)O)n3C)cc1
InChIInChI=1S/C23H31N7O3/c1-6-24-22(31)25-16-9-7-15(8-10-16)18-26-19-17(29(5)21(28-19)23(3,4)32)20(27-18)30-11-12-33-13-14(30)2/h7-10,14,32H,6,11-13H2,1-5H3,(H2,24,25,31)/t14-/m0/s1
InChIKeyIPHNOCGBVIOIIF-AWEZNQCLSA-N
MW453.55 g/mol
LogP2.62
Rot. Bonds5

About 1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea

1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea (PubChem CID 51355622) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
PubChem CID51355622
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)nc(C(C)(C)O)n3C)cc1
InChIInChI=1S/C23H31N7O3/c1-6-24-22(31)25-16-9-7-15(8-10-16)18-26-19-17(29(5)21(28-19)23(3,4)32)20(27-18)30-11-12-33-13-14(30)2/h7-10,14,32H,6,11-13H2,1-5H3,(H2,24,25,31)/t14-/m0/s1
InChIKeyIPHNOCGBVIOIIF-AWEZNQCLSA-N
XLogP2.62
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea (CID 51355622) is 1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)nc(C(C)(C)O)n3C)cc1.
What is the InChIKey of 1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
The InChIKey is IPHNOCGBVIOIIF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-6-24-22(31)25-16-9-7-15(8-10-16)18-26-19-17(29(5)21(28-19)23(3,4)32)20(27-18)30-11-12-33-13-14(30)2/h7-10,14,32H,6,11-13H2,1-5H3,(H2,24,25,31)/t14-/m0/s1.
What are the key properties of 1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea?
1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea has a molecular weight of 453.55 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[8-(2-hydroxypropan-2-yl)-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea is sourced from PubChem (CID 51355622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).