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2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

C27H30FN7OS — CID 164709924

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
SMILESCCN1CC2CC1CN2c1ccc(Nc2ncc(F)c(-c3cc4c(=O)n(C)cc(C(C)C)c4s3)n2)nc1
InChIInChI=1S/C27H30FN7OS/c1-5-34-12-18-8-17(34)13-35(18)16-6-7-23(29-10-16)31-27-30-11-21(28)24(32-27)22-9-19-25(37-22)20(15(2)3)14-33(4)26(19)36/h6-7,9-11,14-15,17-18H,5,8,12-13H2,1-4H3,(H,29,30,31,32)
InChIKeyGNRZDARVIUHKGL-UHFFFAOYSA-N
MW519.65 g/mol
LogP4.74
Rot. Bonds6

About 2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (PubChem CID 164709924) has the molecular formula C27H30FN7OS and a molecular weight of 519.65 g/mol. Its IUPAC name is 2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
PubChem CID164709924
Molecular FormulaC27H30FN7OS
Molecular Weight519.65 g/mol
Exact Mass519.22
IUPAC Name2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
SMILESCCN1CC2CC1CN2c1ccc(Nc2ncc(F)c(-c3cc4c(=O)n(C)cc(C(C)C)c4s3)n2)nc1
InChIInChI=1S/C27H30FN7OS/c1-5-34-12-18-8-17(34)13-35(18)16-6-7-23(29-10-16)31-27-30-11-21(28)24(32-27)22-9-19-25(37-22)20(15(2)3)14-33(4)26(19)36/h6-7,9-11,14-15,17-18H,5,8,12-13H2,1-4H3,(H,29,30,31,32)
InChIKeyGNRZDARVIUHKGL-UHFFFAOYSA-N
XLogP4.74
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (CID 164709924) is 2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is CCN1CC2CC1CN2c1ccc(Nc2ncc(F)c(-c3cc4c(=O)n(C)cc(C(C)C)c4s3)n2)nc1.
What is the InChIKey of 2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
The InChIKey is GNRZDARVIUHKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7OS/c1-5-34-12-18-8-17(34)13-35(18)16-6-7-23(29-10-16)31-27-30-11-21(28)24(32-27)22-9-19-25(37-22)20(15(2)3)14-33(4)26(19)36/h6-7,9-11,14-15,17-18H,5,8,12-13H2,1-4H3,(H,29,30,31,32).
What are the key properties of 2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one has a molecular weight of 519.65 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(5-ethyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-5-methyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 164709924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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