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

C22H27FN6O3 — CID 66678973

IUPAC1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(C)=O)C3)c(F)c1
InChIInChI=1S/C22H27FN6O3/c1-4-24-22(31)25-15-5-6-16(18(23)9-15)20-26-19-11-28(14(3)30)10-17(19)21(27-20)29-7-8-32-12-13(29)2/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H2,24,25,31)/t13-/m0/s1
InChIKeyUXFBDBNXKILAMB-ZDUSSCGKSA-N
MW442.50 g/mol
LogP2.51
Rot. Bonds4

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

1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea (PubChem CID 66678973) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea
PubChem CID66678973
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Name1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(C)=O)C3)c(F)c1
InChIInChI=1S/C22H27FN6O3/c1-4-24-22(31)25-15-5-6-16(18(23)9-15)20-26-19-11-28(14(3)30)10-17(19)21(27-20)29-7-8-32-12-13(29)2/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H2,24,25,31)/t13-/m0/s1
InChIKeyUXFBDBNXKILAMB-ZDUSSCGKSA-N
XLogP2.51
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.51
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-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea?
The IUPAC name of 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea (CID 66678973) is 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-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-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C(C)=O)C3)c(F)c1.
What is the InChIKey of 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea?
The InChIKey is UXFBDBNXKILAMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-4-24-22(31)25-15-5-6-16(18(23)9-15)20-26-19-11-28(14(3)30)10-17(19)21(27-20)29-7-8-32-12-13(29)2/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H2,24,25,31)/t13-/m0/s1.
What are the key properties of 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea?
1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea has a molecular weight of 442.50 g/mol, XLogP of 2.51, 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-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-ethylurea is sourced from PubChem (CID 66678973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).