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

C32H32N6O2S — CID 147732589

IUPAC2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cc(NC(=O)c2cc(Oc3nc(-c4cccnc4)nc4ccsc34)ccc2C)ccc1CN1CCN(C)CC1
InChIInChI=1S/C32H32N6O2S/c1-21-6-9-26(40-32-29-28(10-16-41-29)35-30(36-32)23-5-4-11-33-19-23)18-27(21)31(39)34-25-8-7-24(22(2)17-25)20-38-14-12-37(3)13-15-38/h4-11,16-19H,12-15,20H2,1-3H3,(H,34,39)
InChIKeyGYSMUGKAVWFPLZ-UHFFFAOYSA-N
MW564.72 g/mol
LogP6.16
Rot. Bonds7

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

2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 147732589) has the molecular formula C32H32N6O2S and a molecular weight of 564.72 g/mol. Its IUPAC name is 2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound Name2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
PubChem CID147732589
Molecular FormulaC32H32N6O2S
Molecular Weight564.72 g/mol
Exact Mass564.23
IUPAC Name2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cc(NC(=O)c2cc(Oc3nc(-c4cccnc4)nc4ccsc34)ccc2C)ccc1CN1CCN(C)CC1
InChIInChI=1S/C32H32N6O2S/c1-21-6-9-26(40-32-29-28(10-16-41-29)35-30(36-32)23-5-4-11-33-19-23)18-27(21)31(39)34-25-8-7-24(22(2)17-25)20-38-14-12-37(3)13-15-38/h4-11,16-19H,12-15,20H2,1-3H3,(H,34,39)
InChIKeyGYSMUGKAVWFPLZ-UHFFFAOYSA-N
XLogP6.16
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(4-Fluorophenyl)-8-(3-fluoro-4-thieno[3,2-d]pyrimidin-4-yloxyanilino)-2,7-naphthyridin-1-one
CID 71510706
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
4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-2-methyl-N-piperidin-4-ylbenzamide
CID 162667588
3-ethoxy-4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-ylbenzamide
CID 162668508
[5-[[4-(4-Methoxy-2-pyridinyl)pyrimidin-2-yl]amino]-1-benzothiophen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 60141647
7-(2-Methoxy-3-pyridinyl)-2-[5-methyl-4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71747029
2-[2-Methoxy-5-methyl-4-(1-methylpiperidin-4-yl)anilino]-7-phenylthieno[3,2-d]pyrimidine-6-carboxamide
CID 71747366
3-methoxy-N-[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]benzamide
CID 89596374
2-[[(1S)-1-(5-fluoro-3-pyridinyl)ethyl]amino]-N-[2-(3-phenoxyphenyl)ethyl]thieno[3,2-d]pyrimidine-4-carboxamide
CID 152044900
7-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidin-4-yl]oxy-1H-quinolin-2-one
CID 162674792
4-(diethylamino)-N-(4-thieno[3,2-d]pyrimidin-4-yloxyphenyl)benzamide
CID 164619574

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of 2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 147732589) is 2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for 2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for 2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is Cc1cc(NC(=O)c2cc(Oc3nc(-c4cccnc4)nc4ccsc34)ccc2C)ccc1CN1CCN(C)CC1.
What is the InChIKey of 2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is GYSMUGKAVWFPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O2S/c1-21-6-9-26(40-32-29-28(10-16-41-29)35-30(36-32)23-5-4-11-33-19-23)18-27(21)31(39)34-25-8-7-24(22(2)17-25)20-38-14-12-37(3)13-15-38/h4-11,16-19H,12-15,20H2,1-3H3,(H,34,39).
What are the key properties of 2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 564.72 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 147732589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).