1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea

C21H25FN6O3 — CID 66678980

IUPAC1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(C)=O)C3)c(F)c1
InChIInChI=1S/C21H25FN6O3/c1-3-23-21(30)24-14-4-5-15(17(22)10-14)19-25-18-12-28(13(2)29)11-16(18)20(26-19)27-6-8-31-9-7-27/h4-5,10H,3,6-9,11-12H2,1-2H3,(H2,23,24,30)
InChIKeyLTBAQHSHOMJJIO-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.12
Rot. Bonds4

About 1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea

1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea (PubChem CID 66678980) has the molecular formula C21H25FN6O3 and a molecular weight of 428.47 g/mol. Its IUPAC name is 1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea
PubChem CID66678980
Molecular FormulaC21H25FN6O3
Molecular Weight428.47 g/mol
Exact Mass428.20
IUPAC Name1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(C)=O)C3)c(F)c1
InChIInChI=1S/C21H25FN6O3/c1-3-23-21(30)24-14-4-5-15(17(22)10-14)19-25-18-12-28(13(2)29)11-16(18)20(26-19)27-6-8-31-9-7-27/h4-5,10H,3,6-9,11-12H2,1-2H3,(H2,23,24,30)
InChIKeyLTBAQHSHOMJJIO-UHFFFAOYSA-N
XLogP2.12
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea?
The IUPAC name of 1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea (CID 66678980) is 1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea?
The canonical SMILES for 1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CN(C(C)=O)C3)c(F)c1.
What is the InChIKey of 1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea?
The InChIKey is LTBAQHSHOMJJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O3/c1-3-23-21(30)24-14-4-5-15(17(22)10-14)19-25-18-12-28(13(2)29)11-16(18)20(26-19)27-6-8-31-9-7-27/h4-5,10H,3,6-9,11-12H2,1-2H3,(H2,23,24,30).
What are the key properties of 1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea?
1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea has a molecular weight of 428.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-acetyl-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-3-fluorophenyl]-3-ethylurea is sourced from PubChem (CID 66678980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).