5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide

C20H22ClN5OS — CID 11524502

IUPAC5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide
SMILESCN(C)CCC(NC(=O)c1ccc(-c2ccnc(N)n2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5OS/c1-26(2)12-10-15(13-3-5-14(21)6-4-13)24-19(27)18-8-7-17(28-18)16-9-11-23-20(22)25-16/h3-9,11,15H,10,12H2,1-2H3,(H,24,27)(H2,22,23,25)
InChIKeyCFLCOFVWOJTRCB-UHFFFAOYSA-N
MW415.95 g/mol
LogP3.86
Rot. Bonds7

About 5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide

5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide (PubChem CID 11524502) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide
PubChem CID11524502
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide
SMILESCN(C)CCC(NC(=O)c1ccc(-c2ccnc(N)n2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN5OS/c1-26(2)12-10-15(13-3-5-14(21)6-4-13)24-19(27)18-8-7-17(28-18)16-9-11-23-20(22)25-16/h3-9,11,15H,10,12H2,1-2H3,(H,24,27)(H2,22,23,25)
InChIKeyCFLCOFVWOJTRCB-UHFFFAOYSA-N
XLogP3.86
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide (CID 11524502) is 5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide is CN(C)CCC(NC(=O)c1ccc(-c2ccnc(N)n2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide?
The InChIKey is CFLCOFVWOJTRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-26(2)12-10-15(13-3-5-14(21)6-4-13)24-19(27)18-8-7-17(28-18)16-9-11-23-20(22)25-16/h3-9,11,15H,10,12H2,1-2H3,(H,24,27)(H2,22,23,25).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide?
5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 11524502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).