[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone

C23H27F3N4O3 — CID 171566353

IUPAC[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3c(n(C)cn/c3=N\[C@H](C)c3cccc(C(F)F)c3F)C2)CCOCC1
InChIInChI=1S/C23H27F3N4O3/c1-14(15-5-4-6-16(19(15)24)20(25)26)28-21-17-11-30(12-18(17)29(2)13-27-21)22(31)23(32-3)7-9-33-10-8-23/h4-6,13-14,20H,7-12H2,1-3H3/b28-21-/t14-/m1/s1
InChIKeyJIQZZHWPMOYAPV-YEKPKOAOSA-N
MW464.49 g/mol
LogP3.20
Rot. Bonds5

About [4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone

[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone (PubChem CID 171566353) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is [4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone.

Molecular Properties

Compound Name[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
PubChem CID171566353
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone
SMILESCOC1(C(=O)N2Cc3c(n(C)cn/c3=N\[C@H](C)c3cccc(C(F)F)c3F)C2)CCOCC1
InChIInChI=1S/C23H27F3N4O3/c1-14(15-5-4-6-16(19(15)24)20(25)26)28-21-17-11-30(12-18(17)29(2)13-27-21)22(31)23(32-3)7-9-33-10-8-23/h4-6,13-14,20H,7-12H2,1-3H3/b28-21-/t14-/m1/s1
InChIKeyJIQZZHWPMOYAPV-YEKPKOAOSA-N
XLogP3.20
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?
The IUPAC name of [4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone (CID 171566353) is [4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone.
What is the SMILES notation for [4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?
The canonical SMILES for [4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone is COC1(C(=O)N2Cc3c(n(C)cn/c3=N\[C@H](C)c3cccc(C(F)F)c3F)C2)CCOCC1.
What is the InChIKey of [4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?
The InChIKey is JIQZZHWPMOYAPV-YEKPKOAOSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-14(15-5-4-6-16(19(15)24)20(25)26)28-21-17-11-30(12-18(17)29(2)13-27-21)22(31)23(32-3)7-9-33-10-8-23/h4-6,13-14,20H,7-12H2,1-3H3/b28-21-/t14-/m1/s1.
What are the key properties of [4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone?
[4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone has a molecular weight of 464.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]imino-1-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(4-methoxyoxan-4-yl)methanone is sourced from PubChem (CID 171566353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).