1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

C20H21F2N5O2 — CID 86304303

IUPAC1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)[C@@H]2C1
InChIInChI=1S/C20H21F2N5O2/c1-9(28)27-7-12-13(8-27)17(12)15-5-14(25-19(26-15)10-2-3-10)11-4-16(29-20(21)22)18(23)24-6-11/h4-6,10,12-13,17,20H,2-3,7-8H2,1H3,(H2,23,24)/t12-,13+,17?
InChIKeyRDKDYHSGXSLFMJ-MPYYAJLASA-N
MW401.42 g/mol
LogP2.79
Rot. Bonds5

About 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone

1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (PubChem CID 86304303) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
PubChem CID86304303
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
SMILESCC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)[C@@H]2C1
InChIInChI=1S/C20H21F2N5O2/c1-9(28)27-7-12-13(8-27)17(12)15-5-14(25-19(26-15)10-2-3-10)11-4-16(29-20(21)22)18(23)24-6-11/h4-6,10,12-13,17,20H,2-3,7-8H2,1H3,(H2,23,24)/t12-,13+,17?
InChIKeyRDKDYHSGXSLFMJ-MPYYAJLASA-N
XLogP2.79
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The IUPAC name of 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone (CID 86304303) is 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone.
What is the SMILES notation for 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The canonical SMILES for 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is CC(=O)N1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)F)c4)nc(C4CC4)n3)[C@@H]2C1.
What is the InChIKey of 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
The InChIKey is RDKDYHSGXSLFMJ-MPYYAJLASA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-9(28)27-7-12-13(8-27)17(12)15-5-14(25-19(26-15)10-2-3-10)11-4-16(29-20(21)22)18(23)24-6-11/h4-6,10,12-13,17,20H,2-3,7-8H2,1H3,(H2,23,24)/t12-,13+,17?.
What are the key properties of 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone?
1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone has a molecular weight of 401.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-6-[6-[6-amino-5-(difluoromethoxy)-3-pyridinyl]-2-cyclopropylpyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-3-yl]ethanone is sourced from PubChem (CID 86304303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).