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

C25H31N5O2S — CID 60521483

IUPAC1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCc1sc2nc(CN3CCOCC3)nc(NCc3ccc(CN4CCCC4=O)cc3)c2c1C
InChIInChI=1S/C25H31N5O2S/c1-17-18(2)33-25-23(17)24(27-21(28-25)16-29-10-12-32-13-11-29)26-14-19-5-7-20(8-6-19)15-30-9-3-4-22(30)31/h5-8H,3-4,9-16H2,1-2H3,(H,26,27,28)
InChIKeyITAAOCNFGILVKV-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.87
Rot. Bonds7

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

1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 60521483) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID60521483
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one
SMILESCc1sc2nc(CN3CCOCC3)nc(NCc3ccc(CN4CCCC4=O)cc3)c2c1C
InChIInChI=1S/C25H31N5O2S/c1-17-18(2)33-25-23(17)24(27-21(28-25)16-29-10-12-32-13-11-29)26-14-19-5-7-20(8-6-19)15-30-9-3-4-22(30)31/h5-8H,3-4,9-16H2,1-2H3,(H,26,27,28)
InChIKeyITAAOCNFGILVKV-UHFFFAOYSA-N
XLogP3.87
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one (CID 60521483) is 1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one is Cc1sc2nc(CN3CCOCC3)nc(NCc3ccc(CN4CCCC4=O)cc3)c2c1C.
What is the InChIKey of 1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is ITAAOCNFGILVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-17-18(2)33-25-23(17)24(27-21(28-25)16-29-10-12-32-13-11-29)26-14-19-5-7-20(8-6-19)15-30-9-3-4-22(30)31/h5-8H,3-4,9-16H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 465.62 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[[5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 60521483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).