N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide

C31H30N6O2S — CID 158849324

IUPACN-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cc(CN2CCN(C)CC2)cc(NC(=O)c2cccc(Oc3nc(-c4ccncc4)nc4ccsc34)c2)c1
InChIInChI=1S/C31H30N6O2S/c1-21-16-22(20-37-13-11-36(2)12-14-37)18-25(17-21)33-30(38)24-4-3-5-26(19-24)39-31-28-27(8-15-40-28)34-29(35-31)23-6-9-32-10-7-23/h3-10,15-19H,11-14,20H2,1-2H3,(H,33,38)
InChIKeyWYBIWKNYDZYECE-UHFFFAOYSA-N
MW550.69 g/mol
LogP5.85
Rot. Bonds7

About N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide

N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 158849324) has the molecular formula C31H30N6O2S and a molecular weight of 550.69 g/mol. Its IUPAC name is N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
PubChem CID158849324
Molecular FormulaC31H30N6O2S
Molecular Weight550.69 g/mol
Exact Mass550.22
IUPAC NameN-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cc(CN2CCN(C)CC2)cc(NC(=O)c2cccc(Oc3nc(-c4ccncc4)nc4ccsc34)c2)c1
InChIInChI=1S/C31H30N6O2S/c1-21-16-22(20-37-13-11-36(2)12-14-37)18-25(17-21)33-30(38)24-4-3-5-26(19-24)39-31-28-27(8-15-40-28)34-29(35-31)23-6-9-32-10-7-23/h3-10,15-19H,11-14,20H2,1-2H3,(H,33,38)
InChIKeyWYBIWKNYDZYECE-UHFFFAOYSA-N
XLogP5.85
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3-Fluoro-4-{[2-(pyrimidin-2-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901711
3-(3-Fluoro-4-{[2-(pyrimidin-5-yl)thieno[3,2-b]pyridin-7-yl]oxy}phenyl)-1-(2-phenylacetyl)thiourea
CID 24901716
2-(4-Fluorophenyl)-8-(3-fluoro-4-thieno[3,2-b]pyridin-7-yloxyanilino)-2,7-naphthyridin-1-one
CID 71510450
2-(4-Fluorophenyl)-8-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyanilino)-2,7-naphthyridin-1-one
CID 71510706
3-[[4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129908739
2-thieno[3,2-d]pyrimidin-4-yloxy-10H-acridin-9-one
CID 16317118
N-[2-methoxy-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 127048450
4-[[4-[[4-(2,4,6-Trimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129907693
3-[[4-[[4-(2,4,6-Trimethylphenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129907703
3-[[4-[[4-(4-Cyano-2,6-dimethyl-phenoxy)thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129907922
4-[[4-[[4-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-phenoxy]thieno[3,2-d]pyrimidin-2-yl]amino]-1-piperidyl]methyl]benzamide
CID 129908853
7-(4-Methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155538001

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 158849324) is N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2cccc(Oc3nc(-c4ccncc4)nc4ccsc34)c2)c1.
What is the InChIKey of N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is WYBIWKNYDZYECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2S/c1-21-16-22(20-37-13-11-36(2)12-14-37)18-25(17-21)33-30(38)24-4-3-5-26(19-24)39-31-28-27(8-15-40-28)34-29(35-31)23-6-9-32-10-7-23/h3-10,15-19H,11-14,20H2,1-2H3,(H,33,38).
What are the key properties of N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 550.69 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 158849324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).