1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one

C23H23N5O3S — CID 144872016

IUPAC1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one
SMILESCC1(C)OC(=O)c2c1ccnc2NC1CCCN(C(=O)c2ccsc2-c2ncccn2)C1
InChIInChI=1S/C23H23N5O3S/c1-23(2)16-6-10-26-19(17(16)22(30)31-23)27-14-5-3-11-28(13-14)21(29)15-7-12-32-18(15)20-24-8-4-9-25-20/h4,6-10,12,14H,3,5,11,13H2,1-2H3,(H,26,27)
InChIKeyHBBJXQHVUFBCKS-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.72
Rot. Bonds4

About 1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one

1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one (PubChem CID 144872016) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one
PubChem CID144872016
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one
SMILESCC1(C)OC(=O)c2c1ccnc2NC1CCCN(C(=O)c2ccsc2-c2ncccn2)C1
InChIInChI=1S/C23H23N5O3S/c1-23(2)16-6-10-26-19(17(16)22(30)31-23)27-14-5-3-11-28(13-14)21(29)15-7-12-32-18(15)20-24-8-4-9-25-20/h4,6-10,12,14H,3,5,11,13H2,1-2H3,(H,26,27)
InChIKeyHBBJXQHVUFBCKS-UHFFFAOYSA-N
XLogP3.72
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one with MolForge

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Related Compounds

2-[[1-oxo-2-(2-pyrimidinylthio)ethyl]amino]-6-(phenylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid ethyl ester
CID 2007903
US9556190, Example 25
CID 118175275
US9556190, Example 44
CID 118175282
US9556190, Example 43
CID 118175285
US9556190, Example 42
CID 118175286
ethyl 2-[[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)acetyl]amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 84391946
1-[5-(3-Methyl-1,2,4-oxadiazol-5-YL)pyridin-2-YL]-N-[1-(thiophen-2-YL)ethyl]piperidine-3-carboxamide
CID 71794409
Ethyl 2-[[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate
CID 68623910
6-O-ethyl 3-O-methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 71495728
Methyl 2-[[2-[(1-benzylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 71495729
Methyl 2-[[2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 71495830
Methyl 2-[[2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridine-3-carbonyl]amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 71495833

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one?
The IUPAC name of 1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one (CID 144872016) is 1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one.
What is the SMILES notation for 1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one?
The canonical SMILES for 1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one is CC1(C)OC(=O)c2c1ccnc2NC1CCCN(C(=O)c2ccsc2-c2ncccn2)C1.
What is the InChIKey of 1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one?
The InChIKey is HBBJXQHVUFBCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-23(2)16-6-10-26-19(17(16)22(30)31-23)27-14-5-3-11-28(13-14)21(29)15-7-12-32-18(15)20-24-8-4-9-25-20/h4,6-10,12,14H,3,5,11,13H2,1-2H3,(H,26,27).
What are the key properties of 1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one?
1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one has a molecular weight of 449.54 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-[[1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 144872016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).