4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide

C22H20N6O2S — CID 69456366

IUPAC4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cccc(NC(=O)Nc2ccc(N(C)C(=O)c3csc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C22H20N6O2S/c1-13-4-3-5-15(10-13)27-22(30)26-14-6-8-16(9-7-14)28(2)21(29)17-11-31-20-18(17)19(23)24-12-25-20/h3-12H,1-2H3,(H2,23,24,25)(H2,26,27,30)
InChIKeyYYCXWNYFHADSKO-UHFFFAOYSA-N
MW432.51 g/mol
LogP4.50
Rot. Bonds4

About 4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide

4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 69456366) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID69456366
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC Name4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1cccc(NC(=O)Nc2ccc(N(C)C(=O)c3csc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C22H20N6O2S/c1-13-4-3-5-15(10-13)27-22(30)26-14-6-8-16(9-7-14)28(2)21(29)17-11-31-20-18(17)19(23)24-12-25-20/h3-12H,1-2H3,(H2,23,24,25)(H2,26,27,30)
InChIKeyYYCXWNYFHADSKO-UHFFFAOYSA-N
XLogP4.50
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-N-[3-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69454538
4-amino-N-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69159899
1-[4-[4-amino-6-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-5-yl]phenyl]-3-(3-methylphenyl)urea
CID 6540015
1-[4-(4-amino-6-bromofuro[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
CID 10388406
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
4-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69160394
1-[4-(diethylamino)phenyl]-3-(3-methylphenyl)urea
CID 71323967
1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
1-[4-(4-aminothieno[2,3-d]pyrimidin-5-yl)-3-fluorophenyl]-3-(3-chlorophenyl)urea
CID 69054409
4-amino-N-[3-[[[3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69162377
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide (CID 69456366) is 4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide is Cc1cccc(NC(=O)Nc2ccc(N(C)C(=O)c3csc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is YYCXWNYFHADSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-13-4-3-5-15(10-13)27-22(30)26-14-6-8-16(9-7-14)28(2)21(29)17-11-31-20-18(17)19(23)24-12-25-20/h3-12H,1-2H3,(H2,23,24,25)(H2,26,27,30).
What are the key properties of 4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide?
4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 4.50, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-N-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 69456366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).