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

C20H25FN6O2 — CID 66678975

IUPAC1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CNC3)c(F)c1
InChIInChI=1S/C20H25FN6O2/c1-3-23-20(28)24-13-4-5-14(16(21)8-13)18-25-17-10-22-9-15(17)19(26-18)27-6-7-29-11-12(27)2/h4-5,8,12,22H,3,6-7,9-11H2,1-2H3,(H2,23,24,28)/t12-/m0/s1
InChIKeyIIMKGDHFOVUIQC-LBPRGKRZSA-N
MW400.46 g/mol
LogP2.25
Rot. Bonds4

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

1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 66678975) has the molecular formula C20H25FN6O2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
PubChem CID66678975
Molecular FormulaC20H25FN6O2
Molecular Weight400.46 g/mol
Exact Mass400.20
IUPAC Name1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CNC3)c(F)c1
InChIInChI=1S/C20H25FN6O2/c1-3-23-20(28)24-13-4-5-14(16(21)8-13)18-25-17-10-22-9-15(17)19(26-18)27-6-7-29-11-12(27)2/h4-5,8,12,22H,3,6-7,9-11H2,1-2H3,(H2,23,24,28)/t12-/m0/s1
InChIKeyIIMKGDHFOVUIQC-LBPRGKRZSA-N
XLogP2.25
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[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-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea (CID 66678975) is 1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CNC3)c(F)c1.
What is the InChIKey of 1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is IIMKGDHFOVUIQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H25FN6O2/c1-3-23-20(28)24-13-4-5-14(16(21)8-13)18-25-17-10-22-9-15(17)19(26-18)27-6-7-29-11-12(27)2/h4-5,8,12,22H,3,6-7,9-11H2,1-2H3,(H2,23,24,28)/t12-/m0/s1.
What are the key properties of 1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea?
1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 400.46 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-fluoro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 66678975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).