4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine

C20H28FN7 — CID 138319690

IUPAC4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine
SMILESCC[C@@H](C)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIInChI=1S/C20H28FN7/c1-5-13(3)24-19-12(2)8-23-20(26-19)25-17-7-14(9-22-18(17)21)28-11-15-6-16(28)10-27(15)4/h7-9,13,15-16H,5-6,10-11H2,1-4H3,(H2,23,24,25,26)/t13-,15+,16+/m1/s1
InChIKeyUPSHDXGMMFOWPL-KBMXLJTQSA-N
MW385.49 g/mol
LogP3.17
Rot. Bonds6

About 4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine

4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 138319690) has the molecular formula C20H28FN7 and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine
PubChem CID138319690
Molecular FormulaC20H28FN7
Molecular Weight385.49 g/mol
Exact Mass385.24
IUPAC Name4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine
SMILESCC[C@@H](C)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIInChI=1S/C20H28FN7/c1-5-13(3)24-19-12(2)8-23-20(26-19)25-17-7-14(9-22-18(17)21)28-11-15-6-16(28)10-27(15)4/h7-9,13,15-16H,5-6,10-11H2,1-4H3,(H2,23,24,25,26)/t13-,15+,16+/m1/s1
InChIKeyUPSHDXGMMFOWPL-KBMXLJTQSA-N
XLogP3.17
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine (CID 138319690) is 4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine is CC[C@@H](C)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C.
What is the InChIKey of 4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is UPSHDXGMMFOWPL-KBMXLJTQSA-N. The full InChI is InChI=1S/C20H28FN7/c1-5-13(3)24-19-12(2)8-23-20(26-19)25-17-7-14(9-22-18(17)21)28-11-15-6-16(28)10-27(15)4/h7-9,13,15-16H,5-6,10-11H2,1-4H3,(H2,23,24,25,26)/t13-,15+,16+/m1/s1.
What are the key properties of 4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine?
4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 385.49 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2R)-butan-2-yl]-2-N-[2-fluoro-5-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-pyridinyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 138319690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).