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

C25H26N6O2S — CID 6540008

IUPAC3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CCC(=O)N(C)C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C25H26N6O2S/c1-15-5-4-6-18(13-15)30-25(33)29-17-9-7-16(8-10-17)21-19(11-12-20(32)31(2)3)34-24-22(21)23(26)27-14-28-24/h4-10,13-14H,11-12H2,1-3H3,(H2,26,27,28)(H2,29,30,33)
InChIKeyNNHRULFQQIVXMY-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.91
Rot. Bonds6

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

3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide (PubChem CID 6540008) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide
PubChem CID6540008
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CCC(=O)N(C)C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C25H26N6O2S/c1-15-5-4-6-18(13-15)30-25(33)29-17-9-7-16(8-10-17)21-19(11-12-20(32)31(2)3)34-24-22(21)23(26)27-14-28-24/h4-10,13-14H,11-12H2,1-3H3,(H2,26,27,28)(H2,29,30,33)
InChIKeyNNHRULFQQIVXMY-UHFFFAOYSA-N
XLogP4.91
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.91
H-Bond Donors ≤ 53
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,N-dimethylpropanamide?
The IUPAC name of 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide (CID 6540008) is 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide is Cc1cccc(NC(=O)Nc2ccc(-c3c(CCC(=O)N(C)C)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide?
The InChIKey is NNHRULFQQIVXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-15-5-4-6-18(13-15)30-25(33)29-17-9-7-16(8-10-17)21-19(11-12-20(32)31(2)3)34-24-22(21)23(26)27-14-28-24/h4-10,13-14H,11-12H2,1-3H3,(H2,26,27,28)(H2,29,30,33).
What are the key properties of 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide?
3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]-N,N-dimethylpropanamide has a molecular weight of 474.59 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 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,N-dimethylpropanamide is sourced from PubChem (CID 6540008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).