5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine

C27H32FN9 — CID 130320354

IUPAC5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
SMILESCc1nc2ncc(-c3nc(Nc4ccc(CN5CC6CCC(C5)N6C)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H32FN9/c1-16(2)37-17(3)32-26-23(37)9-19(11-30-26)25-22(28)12-31-27(34-25)33-24-8-5-18(10-29-24)13-36-14-20-6-7-21(15-36)35(20)4/h5,8-12,16,20-21H,6-7,13-15H2,1-4H3,(H,29,31,33,34)
InChIKeyDOWXRMYLEIDUDR-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.33
Rot. Bonds6

About 5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine

5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine (PubChem CID 130320354) has the molecular formula C27H32FN9 and a molecular weight of 501.61 g/mol. Its IUPAC name is 5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
PubChem CID130320354
Molecular FormulaC27H32FN9
Molecular Weight501.61 g/mol
Exact Mass501.28
IUPAC Name5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
SMILESCc1nc2ncc(-c3nc(Nc4ccc(CN5CC6CCC(C5)N6C)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C27H32FN9/c1-16(2)37-17(3)32-26-23(37)9-19(11-30-26)25-22(28)12-31-27(34-25)33-24-8-5-18(10-29-24)13-36-14-20-6-7-21(15-36)35(20)4/h5,8-12,16,20-21H,6-7,13-15H2,1-4H3,(H,29,31,33,34)
InChIKeyDOWXRMYLEIDUDR-UHFFFAOYSA-N
XLogP4.33
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 ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine (CID 130320354) is 5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine is Cc1nc2ncc(-c3nc(Nc4ccc(CN5CC6CCC(C5)N6C)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The InChIKey is DOWXRMYLEIDUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN9/c1-16(2)37-17(3)32-26-23(37)9-19(11-30-26)25-22(28)12-31-27(34-25)33-24-8-5-18(10-29-24)13-36-14-20-6-7-21(15-36)35(20)4/h5,8-12,16,20-21H,6-7,13-15H2,1-4H3,(H,29,31,33,34).
What are the key properties of 5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
5-fluoro-N-[5-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine has a molecular weight of 501.61 g/mol, XLogP of 4.33, 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-[(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-pyridinyl]-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 130320354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).