5-fluoro-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine

C30H38FN9 — CID 130320299

IUPAC5-fluoro-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-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(CN5CCC6(CCN(C)CC6)CC5)cn4)ncc3F)cnc2nn1C
InChIInChI=1S/C30H38FN9/c1-20(2)27-23-15-22(17-33-28(23)37-39(27)4)26-24(31)18-34-29(36-26)35-25-6-5-21(16-32-25)19-40-13-9-30(10-14-40)7-11-38(3)12-8-30/h5-6,15-18,20H,7-14,19H2,1-4H3,(H,32,34,35,36)
InChIKeyMECWYXMHEJGFHJ-UHFFFAOYSA-N
MW543.70 g/mol
LogP5.13
Rot. Bonds6

About 5-fluoro-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine

5-fluoro-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine (PubChem CID 130320299) has the molecular formula C30H38FN9 and a molecular weight of 543.70 g/mol. Its IUPAC name is 5-fluoro-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-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-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine
PubChem CID130320299
Molecular FormulaC30H38FN9
Molecular Weight543.70 g/mol
Exact Mass543.32
IUPAC Name5-fluoro-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-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(CN5CCC6(CCN(C)CC6)CC5)cn4)ncc3F)cnc2nn1C
InChIInChI=1S/C30H38FN9/c1-20(2)27-23-15-22(17-33-28(23)37-39(27)4)26-24(31)18-34-29(36-26)35-25-6-5-21(16-32-25)19-40-13-9-30(10-14-40)7-11-38(3)12-8-30/h5-6,15-18,20H,7-14,19H2,1-4H3,(H,32,34,35,36)
InChIKeyMECWYXMHEJGFHJ-UHFFFAOYSA-N
XLogP5.13
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-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-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-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-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine (CID 130320299) is 5-fluoro-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-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-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-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-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-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(CN5CCC6(CCN(C)CC6)CC5)cn4)ncc3F)cnc2nn1C.
What is the InChIKey of 5-fluoro-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?
The InChIKey is MECWYXMHEJGFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN9/c1-20(2)27-23-15-22(17-33-28(23)37-39(27)4)26-24(31)18-34-29(36-26)35-25-6-5-21(16-32-25)19-40-13-9-30(10-14-40)7-11-38(3)12-8-30/h5-6,15-18,20H,7-14,19H2,1-4H3,(H,32,34,35,36).
What are the key properties of 5-fluoro-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-amine?
5-fluoro-N-[5-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-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 543.70 g/mol, XLogP of 5.13, 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-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-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 130320299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).