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

C23H27FN6O3 — CID 66678971

IUPAC1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-cyclopropylurea
SMILESCC(=O)N1Cc2nc(-c3ccc(NC(=O)NC4CC4)cc3F)nc(N3CCOC[C@@H]3C)c2C1
InChIInChI=1S/C23H27FN6O3/c1-13-12-33-8-7-30(13)22-18-10-29(14(2)31)11-20(18)27-21(28-22)17-6-5-16(9-19(17)24)26-23(32)25-15-3-4-15/h5-6,9,13,15H,3-4,7-8,10-12H2,1-2H3,(H2,25,26,32)/t13-/m0/s1
InChIKeyWQUBNYMGAMNFKF-ZDUSSCGKSA-N
MW454.51 g/mol
LogP2.65
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-cyclopropylurea

1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-cyclopropylurea (PubChem CID 66678971) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 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-cyclopropylurea.

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-cyclopropylurea
PubChem CID66678971
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-cyclopropylurea
SMILESCC(=O)N1Cc2nc(-c3ccc(NC(=O)NC4CC4)cc3F)nc(N3CCOC[C@@H]3C)c2C1
InChIInChI=1S/C23H27FN6O3/c1-13-12-33-8-7-30(13)22-18-10-29(14(2)31)11-20(18)27-21(28-22)17-6-5-16(9-19(17)24)26-23(32)25-15-3-4-15/h5-6,9,13,15H,3-4,7-8,10-12H2,1-2H3,(H2,25,26,32)/t13-/m0/s1
InChIKeyWQUBNYMGAMNFKF-ZDUSSCGKSA-N
XLogP2.65
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-cyclopropylurea?
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-cyclopropylurea (CID 66678971) is 1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-cyclopropylurea.
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-cyclopropylurea?
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-cyclopropylurea is CC(=O)N1Cc2nc(-c3ccc(NC(=O)NC4CC4)cc3F)nc(N3CCOC[C@@H]3C)c2C1.
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-cyclopropylurea?
The InChIKey is WQUBNYMGAMNFKF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H27FN6O3/c1-13-12-33-8-7-30(13)22-18-10-29(14(2)31)11-20(18)27-21(28-22)17-6-5-16(9-19(17)24)26-23(32)25-15-3-4-15/h5-6,9,13,15H,3-4,7-8,10-12H2,1-2H3,(H2,25,26,32)/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-cyclopropylurea?
1-[4-[6-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-3-fluorophenyl]-3-cyclopropylurea has a molecular weight of 454.51 g/mol, XLogP of 2.65, 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-cyclopropylurea is sourced from PubChem (CID 66678971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).