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

C23H22N6O2S — CID 6540006

IUPAC3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]propanamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CCC(N)=O)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C23H22N6O2S/c1-13-3-2-4-16(11-13)29-23(31)28-15-7-5-14(6-8-15)19-17(9-10-18(24)30)32-22-20(19)21(25)26-12-27-22/h2-8,11-12H,9-10H2,1H3,(H2,24,30)(H2,25,26,27)(H2,28,29,31)
InChIKeyAOQSEIRRISHVNQ-UHFFFAOYSA-N
MW446.54 g/mol
LogP4.31
Rot. Bonds6

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

3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]propanamide (PubChem CID 6540006) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]propanamide.

Molecular Properties

Compound Name3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]propanamide
PubChem CID6540006
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]propanamide
SMILESCc1cccc(NC(=O)Nc2ccc(-c3c(CCC(N)=O)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C23H22N6O2S/c1-13-3-2-4-16(11-13)29-23(31)28-15-7-5-14(6-8-15)19-17(9-10-18(24)30)32-22-20(19)21(25)26-12-27-22/h2-8,11-12H,9-10H2,1H3,(H2,24,30)(H2,25,26,27)(H2,28,29,31)
InChIKeyAOQSEIRRISHVNQ-UHFFFAOYSA-N
XLogP4.31
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.31
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]propanamide?
The IUPAC name of 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]propanamide (CID 6540006) is 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]propanamide.
What is the SMILES notation for 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]propanamide?
The canonical SMILES for 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]propanamide is Cc1cccc(NC(=O)Nc2ccc(-c3c(CCC(N)=O)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]propanamide?
The InChIKey is AOQSEIRRISHVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-13-3-2-4-16(11-13)29-23(31)28-15-7-5-14(6-8-15)19-17(9-10-18(24)30)32-22-20(19)21(25)26-12-27-22/h2-8,11-12H,9-10H2,1H3,(H2,24,30)(H2,25,26,27)(H2,28,29,31).
What are the key properties of 3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]propanamide?
3-[4-amino-5-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidin-6-yl]propanamide has a molecular weight of 446.54 g/mol, XLogP of 4.31, 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]propanamide is sourced from PubChem (CID 6540006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).