5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

C23H21N7O2S — CID 57390780

IUPAC5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccccc4)c3)c2c1N
InChIInChI=1S/C23H21N7O2S/c24-17-16-18(29-22(26-14-9-10-14)30-21(16)33-19(17)20(25)31)12-5-4-8-15(11-12)28-23(32)27-13-6-2-1-3-7-13/h1-8,11,14H,9-10,24H2,(H2,25,31)(H,26,29,30)(H2,27,28,32)
InChIKeyPXXXCHFVIAQAAK-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.26
Rot. Bonds6

About 5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 57390780) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID57390780
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccccc4)c3)c2c1N
InChIInChI=1S/C23H21N7O2S/c24-17-16-18(29-22(26-14-9-10-14)30-21(16)33-19(17)20(25)31)12-5-4-8-15(11-12)28-23(32)27-13-6-2-1-3-7-13/h1-8,11,14H,9-10,24H2,(H2,25,31)(H,26,29,30)(H2,27,28,32)
InChIKeyPXXXCHFVIAQAAK-UHFFFAOYSA-N
XLogP4.26
TPSA148.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 57390780) is 5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is NC(=O)c1sc2nc(NC3CC3)nc(-c3cccc(NC(=O)Nc4ccccc4)c3)c2c1N.
What is the InChIKey of 5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PXXXCHFVIAQAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c24-17-16-18(29-22(26-14-9-10-14)30-21(16)33-19(17)20(25)31)12-5-4-8-15(11-12)28-23(32)27-13-6-2-1-3-7-13/h1-8,11,14H,9-10,24H2,(H2,25,31)(H,26,29,30)(H2,27,28,32).
What are the key properties of 5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 459.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(cyclopropylamino)-4-[3-(phenylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 57390780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).