5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine

C27H32FN9 — CID 130320295

IUPAC5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(CN5C6CCC5CN(C)C6)cn4)ncc3F)cnc2nn1C
InChIInChI=1S/C27H32FN9/c1-16(2)25-21-9-18(11-30-26(21)34-36(25)4)24-22(28)12-31-27(33-24)32-23-8-5-17(10-29-23)13-37-19-6-7-20(37)15-35(3)14-19/h5,8-12,16,19-20H,6-7,13-15H2,1-4H3,(H,29,31,32,33)
InChIKeyMTLRQTGOJJGTHS-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.10
Rot. Bonds6

About 5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine

5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine (PubChem CID 130320295) has the molecular formula C27H32FN9 and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
PubChem CID130320295
Molecular FormulaC27H32FN9
Molecular Weight501.61 g/mol
Exact Mass501.28
IUPAC Name5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
SMILESCC(C)c1c2cc(-c3nc(Nc4ccc(CN5C6CCC5CN(C)C6)cn4)ncc3F)cnc2nn1C
InChIInChI=1S/C27H32FN9/c1-16(2)25-21-9-18(11-30-26(21)34-36(25)4)24-22(28)12-31-27(33-24)32-23-8-5-17(10-29-23)13-37-19-6-7-20(37)15-35(3)14-19/h5,8-12,16,19-20H,6-7,13-15H2,1-4H3,(H,29,31,32,33)
InChIKeyMTLRQTGOJJGTHS-UHFFFAOYSA-N
XLogP4.10
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine (CID 130320295) is 5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine is CC(C)c1c2cc(-c3nc(Nc4ccc(CN5C6CCC5CN(C)C6)cn4)ncc3F)cnc2nn1C.
What is the InChIKey of 5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?
The InChIKey is MTLRQTGOJJGTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN9/c1-16(2)25-21-9-18(11-30-26(21)34-36(25)4)24-22(28)12-31-27(33-24)32-23-8-5-17(10-29-23)13-37-19-6-7-20(37)15-35(3)14-19/h5,8-12,16,19-20H,6-7,13-15H2,1-4H3,(H,29,31,32,33).
What are the key properties of 5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?
5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine has a molecular weight of 501.61 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[5-[(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 130320295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).