N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

C23H28N6O3S — CID 127048450

IUPACN-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1NC(=O)c1csc2cncnc12
InChIInChI=1S/C23H28N6O3S/c1-28-8-10-29(11-9-28)7-3-6-25-22(30)16-4-5-18(19(12-16)32-2)27-23(31)17-14-33-20-13-24-15-26-21(17)20/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,30)(H,27,31)
InChIKeyLFKREHYOYMLRSB-UHFFFAOYSA-N
MW468.58 g/mol
LogP2.32
Rot. Bonds8

About N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide

N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 127048450) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID127048450
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC NameN-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1NC(=O)c1csc2cncnc12
InChIInChI=1S/C23H28N6O3S/c1-28-8-10-29(11-9-28)7-3-6-25-22(30)16-4-5-18(19(12-16)32-2)27-23(31)17-14-33-20-13-24-15-26-21(17)20/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,30)(H,27,31)
InChIKeyLFKREHYOYMLRSB-UHFFFAOYSA-N
XLogP2.32
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-aminoethyl)(methyl)amino]-N-(7-methoxyquinolin-6-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 58056092
3-(2-(1-(2-(dimethylamino)acetyl)-6-methoxy-1,2,3,4-tetrahydroquinolin-7-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide
CID 25210971
4-amino-3-(3-methoxy-4-(1-methyl-1H-indole-2-carboxamido)phenyl)thieno[3,2-c]pyridine-7-carboxamide
CID 18450829
4-amino-N-(2-(dimethylamino)ethyl)-3-(3-methoxy-4-(1-methyl-1H-indole-2-carboxamido)phenyl)thieno[3,2-c]pyridine-7-carboxamide
CID 18450843
3-(2-(2-methoxy-4-(1-propylpiperidin-4-yl)phenylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)thiophene-2-carboxamide
CID 44581220
3-methoxy-4-(4-methylimidazol-1-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]benzamide
CID 46899011
13-[2-Methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287607
3-methoxy-N-methyl-4-[(2,5,9-trimethyl-8-oxo-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-13-yl)amino]benzamide
CID 155721838
4-[[(4R)-4-ethyl-5-(thiophen-3-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775106
4-[[(4R)-4-ethyl-5-(thiophen-2-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775108
4-[[(4R)-4-ethyl-1-methyl-5-(thiophen-2-ylmethyl)-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 162655000
US8735386, III-105
CID 68059766

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 127048450) is N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is COc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1NC(=O)c1csc2cncnc12.
What is the InChIKey of N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is LFKREHYOYMLRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3S/c1-28-8-10-29(11-9-28)7-3-6-25-22(30)16-4-5-18(19(12-16)32-2)27-23(31)17-14-33-20-13-24-15-26-21(17)20/h4-5,12-15H,3,6-11H2,1-2H3,(H,25,30)(H,27,31).
What are the key properties of N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide?
N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 127048450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).