[1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate

C21H24FN5O4 — CID 67426578

IUPAC[1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)N1C[C@@H]2C(N(C)c3nc(-c4ccncc4F)cc(=O)n3C)[C@@H]2C1
InChIInChI=1S/C21H24FN5O4/c1-11(31-12(2)28)20(30)27-9-14-15(10-27)19(14)26(4)21-24-17(7-18(29)25(21)3)13-5-6-23-8-16(13)22/h5-8,11,14-15,19H,9-10H2,1-4H3/t11?,14-,15+,19?
InChIKeyLTZZSDBLPCIYFG-QKBFCMJDSA-N
MW429.45 g/mol
LogP0.83
Rot. Bonds5

About [1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate

[1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate (PubChem CID 67426578) has the molecular formula C21H24FN5O4 and a molecular weight of 429.45 g/mol. Its IUPAC name is [1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate
PubChem CID67426578
Molecular FormulaC21H24FN5O4
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name[1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)N1C[C@@H]2C(N(C)c3nc(-c4ccncc4F)cc(=O)n3C)[C@@H]2C1
InChIInChI=1S/C21H24FN5O4/c1-11(31-12(2)28)20(30)27-9-14-15(10-27)19(14)26(4)21-24-17(7-18(29)25(21)3)13-5-6-23-8-16(13)22/h5-8,11,14-15,19H,9-10H2,1-4H3/t11?,14-,15+,19?
InChIKeyLTZZSDBLPCIYFG-QKBFCMJDSA-N
XLogP0.83
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b][1,4]oxazin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57869877
2-(2-Butylmorpholin-4-yl)-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57869881
2-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57869889
2-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57869926
2-[(2S,5R)-2,5-dimethylmorpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57869937
2-[(3S)-3-ethylmorpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57869939
2-(2-Cyclobutylmorpholin-4-yl)-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57869982
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3R)-3-propan-2-ylmorpholin-4-yl]pyrimidin-4-one
CID 57870009
2-[(2S,3R)-2,3-dimethylmorpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57870031
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-one
CID 57870042
2-[(2S,3S)-2,3-dimethylmorpholin-4-yl]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
CID 57870062
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-one
CID 57870067

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate (CID 67426578) is [1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)N1C[C@@H]2C(N(C)c3nc(-c4ccncc4F)cc(=O)n3C)[C@@H]2C1.
What is the InChIKey of [1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate?
The InChIKey is LTZZSDBLPCIYFG-QKBFCMJDSA-N. The full InChI is InChI=1S/C21H24FN5O4/c1-11(31-12(2)28)20(30)27-9-14-15(10-27)19(14)26(4)21-24-17(7-18(29)25(21)3)13-5-6-23-8-16(13)22/h5-8,11,14-15,19H,9-10H2,1-4H3/t11?,14-,15+,19?.
What are the key properties of [1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate?
[1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 429.45 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S,5R)-6-[[4-(3-fluoro-4-pyridinyl)-1-methyl-6-oxopyrimidin-2-yl]-methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 67426578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).