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

C28H34FN9 — CID 130320356

IUPACN-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
SMILESCCN1CC2CCC(C1)N2Cc1ccc(Nc2ncc(F)c(-c3cnc4nc(C)n(C(C)C)c4c3)n2)nc1
InChIInChI=1S/C28H34FN9/c1-5-36-15-21-7-8-22(16-36)37(21)14-19-6-9-25(30-11-19)34-28-32-13-23(29)26(35-28)20-10-24-27(31-12-20)33-18(4)38(24)17(2)3/h6,9-13,17,21-22H,5,7-8,14-16H2,1-4H3,(H,30,32,34,35)
InChIKeySGAIWXGJMYYUCY-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.72
Rot. Bonds7

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

N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine (PubChem CID 130320356) has the molecular formula C28H34FN9 and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
PubChem CID130320356
Molecular FormulaC28H34FN9
Molecular Weight515.64 g/mol
Exact Mass515.29
IUPAC NameN-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine
SMILESCCN1CC2CCC(C1)N2Cc1ccc(Nc2ncc(F)c(-c3cnc4nc(C)n(C(C)C)c4c3)n2)nc1
InChIInChI=1S/C28H34FN9/c1-5-36-15-21-7-8-22(16-36)37(21)14-19-6-9-25(30-11-19)34-28-32-13-23(29)26(35-28)20-10-24-27(31-12-20)33-18(4)38(24)17(2)3/h6,9-13,17,21-22H,5,7-8,14-16H2,1-4H3,(H,30,32,34,35)
InChIKeySGAIWXGJMYYUCY-UHFFFAOYSA-N
XLogP4.72
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-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 N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine (CID 130320356) is N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine is CCN1CC2CCC(C1)N2Cc1ccc(Nc2ncc(F)c(-c3cnc4nc(C)n(C(C)C)c4c3)n2)nc1.
What is the InChIKey of N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
The InChIKey is SGAIWXGJMYYUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN9/c1-5-36-15-21-7-8-22(16-36)37(21)14-19-6-9-25(30-11-19)34-28-32-13-23(29)26(35-28)20-10-24-27(31-12-20)33-18(4)38(24)17(2)3/h6,9-13,17,21-22H,5,7-8,14-16H2,1-4H3,(H,30,32,34,35).
What are the key properties of N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine?
N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine has a molecular weight of 515.64 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-2-pyridinyl]-5-fluoro-4-(2-methyl-1-propan-2-ylimidazo[4,5-b]pyridin-6-yl)pyrimidin-2-amine is sourced from PubChem (CID 130320356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).