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

C22H33N5OS — CID 133285559

IUPAC2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCc1sc2nc(CN3CCCC3)nc(NC(C)C(=O)N3CCCCC3C)c2c1C
InChIInChI=1S/C22H33N5OS/c1-14-9-5-6-12-27(14)22(28)16(3)23-20-19-15(2)17(4)29-21(19)25-18(24-20)13-26-10-7-8-11-26/h14,16H,5-13H2,1-4H3,(H,23,24,25)
InChIKeySJHQQUHEULUMCQ-UHFFFAOYSA-N
MW415.61 g/mol
LogP4.11
Rot. Bonds5

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

2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one (PubChem CID 133285559) has the molecular formula C22H33N5OS and a molecular weight of 415.61 g/mol. Its IUPAC name is 2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one
PubChem CID133285559
Molecular FormulaC22H33N5OS
Molecular Weight415.61 g/mol
Exact Mass415.24
IUPAC Name2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one
SMILESCc1sc2nc(CN3CCCC3)nc(NC(C)C(=O)N3CCCCC3C)c2c1C
InChIInChI=1S/C22H33N5OS/c1-14-9-5-6-12-27(14)22(28)16(3)23-20-19-15(2)17(4)29-21(19)25-18(24-20)13-26-10-7-8-11-26/h14,16H,5-13H2,1-4H3,(H,23,24,25)
InChIKeySJHQQUHEULUMCQ-UHFFFAOYSA-N
XLogP4.11
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one (CID 133285559) is 2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one is Cc1sc2nc(CN3CCCC3)nc(NC(C)C(=O)N3CCCCC3C)c2c1C.
What is the InChIKey of 2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one?
The InChIKey is SJHQQUHEULUMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5OS/c1-14-9-5-6-12-27(14)22(28)16(3)23-20-19-15(2)17(4)29-21(19)25-18(24-20)13-26-10-7-8-11-26/h14,16H,5-13H2,1-4H3,(H,23,24,25).
What are the key properties of 2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one?
2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one has a molecular weight of 415.61 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-dimethyl-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-yl]amino]-1-(2-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 133285559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).