[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

C21H23F4N5O2 — CID 155686722

IUPAC[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1nc(CF)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H23F4N5O2/c1-12(13-3-2-4-14(18(13)23)19(24)25)26-20-15-10-30(11-16(15)27-17(9-22)28-20)21(31)29-5-7-32-8-6-29/h2-4,12,19H,5-11H2,1H3,(H,26,27,28)/t12-/m1/s1
InChIKeyWANMXGZFZDOXFS-GFCCVEGCSA-N
MW453.44 g/mol
LogP3.96
Rot. Bonds5

About [4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone

[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155686722) has the molecular formula C21H23F4N5O2 and a molecular weight of 453.44 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID155686722
Molecular FormulaC21H23F4N5O2
Molecular Weight453.44 g/mol
Exact Mass453.18
IUPAC Name[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1nc(CF)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C21H23F4N5O2/c1-12(13-3-2-4-14(18(13)23)19(24)25)26-20-15-10-30(11-16(15)27-17(9-22)28-20)21(31)29-5-7-32-8-6-29/h2-4,12,19H,5-11H2,1H3,(H,26,27,28)/t12-/m1/s1
InChIKeyWANMXGZFZDOXFS-GFCCVEGCSA-N
XLogP3.96
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 155686722) is [4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is C[C@@H](Nc1nc(CF)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F.
What is the InChIKey of [4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is WANMXGZFZDOXFS-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H23F4N5O2/c1-12(13-3-2-4-14(18(13)23)19(24)25)26-20-15-10-30(11-16(15)27-17(9-22)28-20)21(31)29-5-7-32-8-6-29/h2-4,12,19H,5-11H2,1H3,(H,26,27,28)/t12-/m1/s1.
What are the key properties of [4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 453.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-(fluoromethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155686722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).