2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

C26H29FN6OS — CID 164709794

IUPAC2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
SMILESCc1c(-c2nc(Nc3ccc(C4CCNCC4)cn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12
InChIInChI=1S/C26H29FN6OS/c1-14(2)18-13-33(4)25(34)21-15(3)23(35-24(18)21)22-19(27)12-30-26(32-22)31-20-6-5-17(11-29-20)16-7-9-28-10-8-16/h5-6,11-14,16,28H,7-10H2,1-4H3,(H,29,30,31,32)
InChIKeyGSFYRHIVNJGOGO-UHFFFAOYSA-N
MW492.62 g/mol
LogP5.23
Rot. Bonds5

About 2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (PubChem CID 164709794) has the molecular formula C26H29FN6OS and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
PubChem CID164709794
Molecular FormulaC26H29FN6OS
Molecular Weight492.62 g/mol
Exact Mass492.21
IUPAC Name2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
SMILESCc1c(-c2nc(Nc3ccc(C4CCNCC4)cn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12
InChIInChI=1S/C26H29FN6OS/c1-14(2)18-13-33(4)25(34)21-15(3)23(35-24(18)21)22-19(27)12-30-26(32-22)31-20-6-5-17(11-29-20)16-7-9-28-10-8-16/h5-6,11-14,16,28H,7-10H2,1-4H3,(H,29,30,31,32)
InChIKeyGSFYRHIVNJGOGO-UHFFFAOYSA-N
XLogP5.23
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-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-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (CID 164709794) is 2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is Cc1c(-c2nc(Nc3ccc(C4CCNCC4)cn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12.
What is the InChIKey of 2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
The InChIKey is GSFYRHIVNJGOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6OS/c1-14(2)18-13-33(4)25(34)21-15(3)23(35-24(18)21)22-19(27)12-30-26(32-22)31-20-6-5-17(11-29-20)16-7-9-28-10-8-16/h5-6,11-14,16,28H,7-10H2,1-4H3,(H,29,30,31,32).
What are the key properties of 2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one has a molecular weight of 492.62 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[(5-piperidin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 164709794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).