1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea

C23H26N8O2 — CID 59239206

IUPAC1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1
InChIInChI=1S/C23H26N8O2/c1-2-24-23(32)27-17-6-4-16(5-7-17)20-28-19-15-31(22-25-8-3-9-26-22)14-18(19)21(29-20)30-10-12-33-13-11-30/h3-9H,2,10-15H2,1H3,(H2,24,27,32)
InChIKeyZXQOTUSTYCUIBX-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.43
Rot. Bonds5

About 1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea

1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea (PubChem CID 59239206) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
PubChem CID59239206
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1
InChIInChI=1S/C23H26N8O2/c1-2-24-23(32)27-17-6-4-16(5-7-17)20-28-19-15-31(22-25-8-3-9-26-22)14-18(19)21(29-20)30-10-12-33-13-11-30/h3-9H,2,10-15H2,1H3,(H2,24,27,32)
InChIKeyZXQOTUSTYCUIBX-UHFFFAOYSA-N
XLogP2.43
TPSA108.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea (CID 59239206) is 1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(c2ncccn2)C3)cc1.
What is the InChIKey of 1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
The InChIKey is ZXQOTUSTYCUIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-2-24-23(32)27-17-6-4-16(5-7-17)20-28-19-15-31(22-25-8-3-9-26-22)14-18(19)21(29-20)30-10-12-33-13-11-30/h3-9H,2,10-15H2,1H3,(H2,24,27,32).
What are the key properties of 1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea?
1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea has a molecular weight of 446.52 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-morpholin-4-yl-6-pyrimidin-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)phenyl]urea is sourced from PubChem (CID 59239206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).