2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

C26H30FN7OS — CID 164709889

IUPAC2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
SMILESCc1c(-c2nc(Nc3ccc(C4CCN(C)CC4)nn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12
InChIInChI=1S/C26H30FN7OS/c1-14(2)17-13-34(5)25(35)21-15(3)23(36-24(17)21)22-18(27)12-28-26(30-22)29-20-7-6-19(31-32-20)16-8-10-33(4)11-9-16/h6-7,12-14,16H,8-11H2,1-5H3,(H,28,29,30,32)
InChIKeyQSZSUKPGDBYGQJ-UHFFFAOYSA-N
MW507.64 g/mol
LogP4.97
Rot. Bonds5

About 2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one

2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (PubChem CID 164709889) has the molecular formula C26H30FN7OS and a molecular weight of 507.64 g/mol. Its IUPAC name is 2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
PubChem CID164709889
Molecular FormulaC26H30FN7OS
Molecular Weight507.64 g/mol
Exact Mass507.22
IUPAC Name2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
SMILESCc1c(-c2nc(Nc3ccc(C4CCN(C)CC4)nn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12
InChIInChI=1S/C26H30FN7OS/c1-14(2)17-13-34(5)25(35)21-15(3)23(36-24(17)21)22-18(27)12-28-26(30-22)29-20-7-6-19(31-32-20)16-8-10-33(4)11-9-16/h6-7,12-14,16H,8-11H2,1-5H3,(H,28,29,30,32)
InChIKeyQSZSUKPGDBYGQJ-UHFFFAOYSA-N
XLogP4.97
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one with MolForge

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Related Compounds

2-[5-fluoro-2-[[5-(1-propan-2-ylpyrrolidin-3-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 164709938
2-[2-[[5-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 164709896
2-[5-fluoro-2-[[5-[1-(oxolan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 164709802
2-[2-[[5-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 164709822
2-[5-fluoro-2-[[5-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one
CID 164709751
6-(1-methylpiperidin-4-yl)-N-pyrimidin-2-ylpyridazin-3-amine
CID 175798659
3'-chloro-2'-[5-fluoro-2-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-5'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 164928398
N-methyl-6-(1-methylpiperidin-4-yl)pyridazin-3-amine
CID 116973161
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
2'-[2-[[5-[1-[(E)-but-2-enyl]pyrrolidin-3-yl]-2-pyridinyl]amino]-5-fluoropyrimidin-4-yl]-3',5'-dimethylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 164928342
5-[5-fluoro-6-[2-oxo-2-(3-thiatricyclo[5.2.1.02,6]deca-2(6),4-dien-4-yl)ethyl]-2-pyridinyl]-1-methyl-3-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyridin-2-one
CID 58267021
2-[5-fluoro-2-[[5-(1-methylpiperidin-3-yl)-2-pyridinyl]amino]pyrimidin-4-yl]-3,5-dimethylspiro[6H-thieno[3,2-c]pyridine-7,1'-cyclopropane]-4-one
CID 170551131

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]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-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one (CID 164709889) is 2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]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-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]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-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is Cc1c(-c2nc(Nc3ccc(C4CCN(C)CC4)nn3)ncc2F)sc2c(C(C)C)cn(C)c(=O)c12.
What is the InChIKey of 2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
The InChIKey is QSZSUKPGDBYGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7OS/c1-14(2)17-13-34(5)25(35)21-15(3)23(36-24(17)21)22-18(27)12-28-26(30-22)29-20-7-6-19(31-32-20)16-8-10-33(4)11-9-16/h6-7,12-14,16H,8-11H2,1-5H3,(H,28,29,30,32).
What are the key properties of 2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one?
2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one has a molecular weight of 507.64 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-[[6-(1-methylpiperidin-4-yl)pyridazin-3-yl]amino]pyrimidin-4-yl]-3,5-dimethyl-7-propan-2-ylthieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 164709889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).