3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide

C24H24N6O2S — CID 6540007

IUPAC3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C24H24N6O2S/c1-14-4-3-5-17(12-14)30-24(32)29-16-8-6-15(7-9-16)20-18(10-11-19(31)26-2)33-23-21(20)22(25)27-13-28-23/h3-9,12-13H,10-11H2,1-2H3,(H,26,31)(H2,25,27,28)(H2,29,30,32)
InChIKeyQNZSSHZYZBZUPX-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.57
Rot. Bonds6

About 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide

3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide (PubChem CID 6540007) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide
PubChem CID6540007
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C24H24N6O2S/c1-14-4-3-5-17(12-14)30-24(32)29-16-8-6-15(7-9-16)20-18(10-11-19(31)26-2)33-23-21(20)22(25)27-13-28-23/h3-9,12-13H,10-11H2,1-2H3,(H,26,31)(H2,25,27,28)(H2,29,30,32)
InChIKeyQNZSSHZYZBZUPX-UHFFFAOYSA-N
XLogP4.57
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide?
The IUPAC name of 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide (CID 6540007) is 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide?
The canonical SMILES for 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide is CNC(=O)CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide?
The InChIKey is QNZSSHZYZBZUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-14-4-3-5-17(12-14)30-24(32)29-16-8-6-15(7-9-16)20-18(10-11-19(31)26-2)33-23-21(20)22(25)27-13-28-23/h3-9,12-13H,10-11H2,1-2H3,(H,26,31)(H2,25,27,28)(H2,29,30,32).
What are the key properties of 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide?
3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide has a molecular weight of 460.56 g/mol, XLogP of 4.57, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N-methylpropanamide is sourced from PubChem (CID 6540007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).