N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide

C21H25N5O3S — CID 73334686

IUPACN-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(CN2CCN(CCO)CC2)cc1)c1csc2nc[nH]c(=O)c12
InChIInChI=1S/C21H25N5O3S/c27-10-9-25-5-7-26(8-6-25)12-16-3-1-15(2-4-16)11-22-19(28)17-13-30-21-18(17)20(29)23-14-24-21/h1-4,13-14,27H,5-12H2,(H,22,28)(H,23,24,29)
InChIKeyQFULYNQGRGWSJZ-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.02
Rot. Bonds7

About N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide

N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 73334686) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID73334686
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(CN2CCN(CCO)CC2)cc1)c1csc2nc[nH]c(=O)c12
InChIInChI=1S/C21H25N5O3S/c27-10-9-25-5-7-26(8-6-25)12-16-3-1-15(2-4-16)11-22-19(28)17-13-30-21-18(17)20(29)23-14-24-21/h1-4,13-14,27H,5-12H2,(H,22,28)(H,23,24,29)
InChIKeyQFULYNQGRGWSJZ-UHFFFAOYSA-N
XLogP1.02
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-oxo-N-(pyridin-4-ylmethyl)-3H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 73334355
4-oxo-N-[[4-(propylaminomethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 73334470
N-[[4-[(5-aminopentylamino)methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 155510607
5-oxo-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 17450811
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 18119444
5-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 46978339
N-[[4-[(2-aminoethylamino)methyl]phenyl]methyl]-4-oxo-5H-thieno[3,2-c]pyridine-3-carboxamide
CID 73426029
1-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-6-oxopyridazine-3-carboxamide
CID 55728121
4-amino-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]pyrimidine-5-carboxamide
CID 126793113
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 126778035
2-amino-4-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 91798076
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 47057135

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide (CID 73334686) is N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is O=C(NCc1ccc(CN2CCN(CCO)CC2)cc1)c1csc2nc[nH]c(=O)c12.
What is the InChIKey of N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is QFULYNQGRGWSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c27-10-9-25-5-7-26(8-6-25)12-16-3-1-15(2-4-16)11-22-19(28)17-13-30-21-18(17)20(29)23-14-24-21/h1-4,13-14,27H,5-12H2,(H,22,28)(H,23,24,29).
What are the key properties of N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide?
N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 73334686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).