3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide

C26H27N5O2S — CID 46580564

IUPAC3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NCc4ccc(N5CCCC5)nc4)c(=O)c23)cc1
InChIInChI=1S/C26H27N5O2S/c1-18-4-7-20(8-5-18)21-16-34-25-24(21)26(33)31(17-29-25)13-10-23(32)28-15-19-6-9-22(27-14-19)30-11-2-3-12-30/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H,28,32)
InChIKeyAIHFONLEHIITIJ-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.14
Rot. Bonds7

About 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide

3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide (PubChem CID 46580564) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
PubChem CID46580564
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
SMILESCc1ccc(-c2csc3ncn(CCC(=O)NCc4ccc(N5CCCC5)nc4)c(=O)c23)cc1
InChIInChI=1S/C26H27N5O2S/c1-18-4-7-20(8-5-18)21-16-34-25-24(21)26(33)31(17-29-25)13-10-23(32)28-15-19-6-9-22(27-14-19)30-11-2-3-12-30/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H,28,32)
InChIKeyAIHFONLEHIITIJ-UHFFFAOYSA-N
XLogP4.14
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylpropanamide
CID 27007435
N-(2-methoxyethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27659439
N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 55735492
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-phenylpyrrolidin-3-yl)methyl]propanamide
CID 46403337
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 56535168
N-[(1-methylbenzimidazol-2-yl)methyl]-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 134041396
N-(3-aminobutyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 119499343
N-benzyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7672416
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
CID 39427693
N-(3-ethoxypropyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27680838

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide?
The IUPAC name of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide (CID 46580564) is 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide.
What is the SMILES notation for 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide?
The canonical SMILES for 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide is Cc1ccc(-c2csc3ncn(CCC(=O)NCc4ccc(N5CCCC5)nc4)c(=O)c23)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide?
The InChIKey is AIHFONLEHIITIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-18-4-7-20(8-5-18)21-16-34-25-24(21)26(33)31(17-29-25)13-10-23(32)28-15-19-6-9-22(27-14-19)30-11-2-3-12-30/h4-9,14,16-17H,2-3,10-13,15H2,1H3,(H,28,32).
What are the key properties of 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide?
3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide has a molecular weight of 473.60 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide is sourced from PubChem (CID 46580564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).