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

C23H28N6O4S — CID 135567180

IUPACN-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1NC(=O)c1csc2c(=O)[nH]cnc12
InChIInChI=1S/C23H28N6O4S/c1-28-8-10-29(11-9-28)7-3-6-24-21(30)15-4-5-17(18(12-15)33-2)27-22(31)16-13-34-20-19(16)25-14-26-23(20)32/h4-5,12-14H,3,6-11H2,1-2H3,(H,24,30)(H,27,31)(H,25,26,32)
InChIKeyYTKZLQGZFHCSKQ-UHFFFAOYSA-N
MW484.58 g/mol
LogP1.61
Rot. Bonds8

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

N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 135567180) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID135567180
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC NameN-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1NC(=O)c1csc2c(=O)[nH]cnc12
InChIInChI=1S/C23H28N6O4S/c1-28-8-10-29(11-9-28)7-3-6-24-21(30)15-4-5-17(18(12-15)33-2)27-22(31)16-13-34-20-19(16)25-14-26-23(20)32/h4-5,12-14H,3,6-11H2,1-2H3,(H,24,30)(H,27,31)(H,25,26,32)
InChIKeyYTKZLQGZFHCSKQ-UHFFFAOYSA-N
XLogP1.61
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-(3-morpholin-4-ylpropyl)-4-(pyrazin-2-ylcarbamoylamino)benzamide
CID 22046301
3,4-diamino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 18999787
4-methoxy-N-[4-(4-methylpiperazin-1-yl)butyl]-3-morpholin-4-ylsulfonylbenzamide
CID 55656696
3-(diethylsulfamoyl)-4-methoxy-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 55656851
2-[(3,4-dimethoxybenzoyl)amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 19611220
N-[4-(3-hydroxypropylcarbamoyl)-2-methoxyphenyl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146786721
3,4-dimethoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224538
3-bromo-N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methoxybenzamide
CID 47029235
2-methoxy-N-[4-(4-methylpiperazin-1-yl)butyl]benzamide
CID 47029114
4-ethoxy-3-methoxy-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392200
3-methoxy-N-[5-(4-methylpiperazin-1-yl)pentyl]benzamide
CID 110441580
6-amino-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 70906155

Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide (CID 135567180) is N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide is COc1cc(C(=O)NCCCN2CCN(C)CC2)ccc1NC(=O)c1csc2c(=O)[nH]cnc12.
What is the InChIKey of N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is YTKZLQGZFHCSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-28-8-10-29(11-9-28)7-3-6-24-21(30)15-4-5-17(18(12-15)33-2)27-22(31)16-13-34-20-19(16)25-14-26-23(20)32/h4-5,12-14H,3,6-11H2,1-2H3,(H,24,30)(H,27,31)(H,25,26,32).
What are the key properties of N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide?
N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 1.61, 8 rotatable bonds, 3 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]-4-oxo-3H-thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 135567180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).