6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one

C21H26FN5O2 — CID 59576746

IUPAC6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one
SMILESCCCCC(=O)N1C[C@@H]2C(N(C)c3nc(-c4ccncc4F)cc(=O)n3C)[C@@H]2C1
InChIInChI=1S/C21H26FN5O2/c1-4-5-6-18(28)27-11-14-15(12-27)20(14)26(3)21-24-17(9-19(29)25(21)2)13-7-8-23-10-16(13)22/h7-10,14-15,20H,4-6,11-12H2,1-3H3/t14-,15+,20?
InChIKeyFINQVKNIRIOABE-DBIVSCPCSA-N
MW399.47 g/mol
LogP2.06
Rot. Bonds6

About 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one

6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one (PubChem CID 59576746) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one
PubChem CID59576746
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one
SMILESCCCCC(=O)N1C[C@@H]2C(N(C)c3nc(-c4ccncc4F)cc(=O)n3C)[C@@H]2C1
InChIInChI=1S/C21H26FN5O2/c1-4-5-6-18(28)27-11-14-15(12-27)20(14)26(3)21-24-17(9-19(29)25(21)2)13-7-8-23-10-16(13)22/h7-10,14-15,20H,4-6,11-12H2,1-3H3/t14-,15+,20?
InChIKeyFINQVKNIRIOABE-DBIVSCPCSA-N
XLogP2.06
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one (CID 59576746) is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one is CCCCC(=O)N1C[C@@H]2C(N(C)c3nc(-c4ccncc4F)cc(=O)n3C)[C@@H]2C1.
What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one?
The InChIKey is FINQVKNIRIOABE-DBIVSCPCSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-4-5-6-18(28)27-11-14-15(12-27)20(14)26(3)21-24-17(9-19(29)25(21)2)13-7-8-23-10-16(13)22/h7-10,14-15,20H,4-6,11-12H2,1-3H3/t14-,15+,20?.
What are the key properties of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one?
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one has a molecular weight of 399.47 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[methyl-[(1S,5R)-3-pentanoyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]pyrimidin-4-one is sourced from PubChem (CID 59576746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).