4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one

C23H25N5OS — CID 133349348

IUPAC4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one
SMILESCc1sc2nc(CN3CCCC3)nc(NCc3cc(=O)[nH]c4ccccc34)c2c1C
InChIInChI=1S/C23H25N5OS/c1-14-15(2)30-23-21(14)22(26-19(27-23)13-28-9-5-6-10-28)24-12-16-11-20(29)25-18-8-4-3-7-17(16)18/h3-4,7-8,11H,5-6,9-10,12-13H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyFFAONNJEIIVILH-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.36
Rot. Bonds5

About 4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one

4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one (PubChem CID 133349348) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one
PubChem CID133349348
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one
SMILESCc1sc2nc(CN3CCCC3)nc(NCc3cc(=O)[nH]c4ccccc34)c2c1C
InChIInChI=1S/C23H25N5OS/c1-14-15(2)30-23-21(14)22(26-19(27-23)13-28-9-5-6-10-28)24-12-16-11-20(29)25-18-8-4-3-7-17(16)18/h3-4,7-8,11H,5-6,9-10,12-13H2,1-2H3,(H,25,29)(H,24,26,27)
InChIKeyFFAONNJEIIVILH-UHFFFAOYSA-N
XLogP4.36
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one?
The IUPAC name of 4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one (CID 133349348) is 4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one?
The canonical SMILES for 4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one is Cc1sc2nc(CN3CCCC3)nc(NCc3cc(=O)[nH]c4ccccc34)c2c1C.
What is the InChIKey of 4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one?
The InChIKey is FFAONNJEIIVILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS/c1-14-15(2)30-23-21(14)22(26-19(27-23)13-28-9-5-6-10-28)24-12-16-11-20(29)25-18-8-4-3-7-17(16)18/h3-4,7-8,11H,5-6,9-10,12-13H2,1-2H3,(H,25,29)(H,24,26,27).
What are the key properties of 4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one?
4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 419.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 133349348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).