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

C24H29F3N6O2 — CID 155686739

IUPAC[2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1nc(CNC2CC2)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H29F3N6O2/c1-14(16-3-2-4-17(21(16)25)22(26)27)29-23-18-12-33(24(34)32-7-9-35-10-8-32)13-19(18)30-20(31-23)11-28-15-5-6-15/h2-4,14-15,22,28H,5-13H2,1H3,(H,29,30,31)/t14-/m1/s1
InChIKeyVIJZECYZUWICBX-CQSZACIVSA-N
MW490.53 g/mol
LogP3.75
Rot. Bonds7

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

[2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (PubChem CID 155686739) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is [2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
PubChem CID155686739
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC Name[2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
SMILESC[C@@H](Nc1nc(CNC2CC2)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F
InChIInChI=1S/C24H29F3N6O2/c1-14(16-3-2-4-17(21(16)25)22(26)27)29-23-18-12-33(24(34)32-7-9-35-10-8-32)13-19(18)30-20(31-23)11-28-15-5-6-15/h2-4,14-15,22,28H,5-13H2,1H3,(H,29,30,31)/t14-/m1/s1
InChIKeyVIJZECYZUWICBX-CQSZACIVSA-N
XLogP3.75
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-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 [2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone (CID 155686739) is [2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is C[C@@H](Nc1nc(CNC2CC2)nc2c1CN(C(=O)N1CCOCC1)C2)c1cccc(C(F)F)c1F.
What is the InChIKey of [2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
The InChIKey is VIJZECYZUWICBX-CQSZACIVSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c1-14(16-3-2-4-17(21(16)25)22(26)27)29-23-18-12-33(24(34)32-7-9-35-10-8-32)13-19(18)30-20(31-23)11-28-15-5-6-15/h2-4,14-15,22,28H,5-13H2,1H3,(H,29,30,31)/t14-/m1/s1.
What are the key properties of [2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone?
[2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 490.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(cyclopropylamino)methyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 155686739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).