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

C31H30N6O2S — CID 159695794

IUPACN-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cc(NC(=O)c2cccc(Oc3nc(-c4ccncc4)nc4ccsc34)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C31H30N6O2S/c1-21-18-25(7-6-24(21)20-37-15-13-36(2)14-16-37)33-30(38)23-4-3-5-26(19-23)39-31-28-27(10-17-40-28)34-29(35-31)22-8-11-32-12-9-22/h3-12,17-19H,13-16,20H2,1-2H3,(H,33,38)
InChIKeyMWZIDNKFCYTUCQ-UHFFFAOYSA-N
MW550.69 g/mol
LogP5.85
Rot. Bonds7

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

N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 159695794) has the molecular formula C31H30N6O2S and a molecular weight of 550.69 g/mol. Its IUPAC name is N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound NameN-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
PubChem CID159695794
Molecular FormulaC31H30N6O2S
Molecular Weight550.69 g/mol
Exact Mass550.22
IUPAC NameN-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cc(NC(=O)c2cccc(Oc3nc(-c4ccncc4)nc4ccsc34)c2)ccc1CN1CCN(C)CC1
InChIInChI=1S/C31H30N6O2S/c1-21-18-25(7-6-24(21)20-37-15-13-36(2)14-16-37)33-30(38)23-4-3-5-26(19-23)39-31-28-27(10-17-40-28)34-29(35-31)22-8-11-32-12-9-22/h3-12,17-19H,13-16,20H2,1-2H3,(H,33,38)
InChIKeyMWZIDNKFCYTUCQ-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
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
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-6-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146556195
2-[5-Fluoro-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(2-methoxy-3-pyridinyl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 89823761
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
7-(4-Methoxyphenyl)-2-[(2-methylpyrimidin-5-yl)oxymethyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155538001
2-[(2-Methylpyrimidin-5-yl)oxymethyl]-7-[4-(trideuteriomethoxy)phenyl]thieno[3,2-b]pyridine-5-carboxamide
CID 155561229
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-(piperidin-4-ylmethyl)benzamide
CID 162663662
2-fluoro-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-[[(3R)-piperidin-3-yl]methyl]benzamide
CID 162663846
4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 162666035

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-[(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-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 159695794) is N-[3-methyl-4-[(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-4-[(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-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is Cc1cc(NC(=O)c2cccc(Oc3nc(-c4ccncc4)nc4ccsc34)c2)ccc1CN1CCN(C)CC1.
What is the InChIKey of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is MWZIDNKFCYTUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2S/c1-21-18-25(7-6-24(21)20-37-15-13-36(2)14-16-37)33-30(38)23-4-3-5-26(19-23)39-31-28-27(10-17-40-28)34-29(35-31)22-8-11-32-12-9-22/h3-12,17-19H,13-16,20H2,1-2H3,(H,33,38).
What are the key properties of N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
N-[3-methyl-4-[(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-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 159695794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).