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

C21H27FN6O2 — CID 66678978

IUPAC1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C)C3)c(F)c1
InChIInChI=1S/C21H27FN6O2/c1-4-23-21(29)24-14-5-6-15(17(22)9-14)19-25-18-11-27(3)10-16(18)20(26-19)28-7-8-30-12-13(28)2/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H2,23,24,29)/t13-/m0/s1
InChIKeyXDQYFMFBHRSWPP-ZDUSSCGKSA-N
MW414.49 g/mol
LogP2.59
Rot. Bonds4

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

1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 66678978) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID66678978
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C)C3)c(F)c1
InChIInChI=1S/C21H27FN6O2/c1-4-23-21(29)24-14-5-6-15(17(22)9-14)19-25-18-11-27(3)10-16(18)20(26-19)28-7-8-30-12-13(28)2/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H2,23,24,29)/t13-/m0/s1
InChIKeyXDQYFMFBHRSWPP-ZDUSSCGKSA-N
XLogP2.59
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 66678978) is 1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(C)C3)c(F)c1.
What is the InChIKey of 1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is XDQYFMFBHRSWPP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-4-23-21(29)24-14-5-6-15(17(22)9-14)19-25-18-11-27(3)10-16(18)20(26-19)28-7-8-30-12-13(28)2/h5-6,9,13H,4,7-8,10-12H2,1-3H3,(H2,23,24,29)/t13-/m0/s1.
What are the key properties of 1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 414.49 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-fluoro-4-[6-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 66678978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).