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

C31H29ClN6O2S — CID 158849325

IUPAC2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cc(NC(=O)c2cc(Oc3nc(-c4ccncc4)nc4ccsc34)ccc2Cl)ccc1CN1CCN(C)CC1
InChIInChI=1S/C31H29ClN6O2S/c1-20-17-23(4-3-22(20)19-38-14-12-37(2)13-15-38)34-30(39)25-18-24(5-6-26(25)32)40-31-28-27(9-16-41-28)35-29(36-31)21-7-10-33-11-8-21/h3-11,16-18H,12-15,19H2,1-2H3,(H,34,39)
InChIKeyNEGJLKLBGFZPGE-UHFFFAOYSA-N
MW585.13 g/mol
LogP6.51
Rot. Bonds7

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

2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 158849325) has the molecular formula C31H29ClN6O2S and a molecular weight of 585.13 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
PubChem CID158849325
Molecular FormulaC31H29ClN6O2S
Molecular Weight585.13 g/mol
Exact Mass584.18
IUPAC Name2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
SMILESCc1cc(NC(=O)c2cc(Oc3nc(-c4ccncc4)nc4ccsc34)ccc2Cl)ccc1CN1CCN(C)CC1
InChIInChI=1S/C31H29ClN6O2S/c1-20-17-23(4-3-22(20)19-38-14-12-37(2)13-15-38)34-30(39)25-18-24(5-6-26(25)32)40-31-28-27(9-16-41-28)35-29(36-31)21-7-10-33-11-8-21/h3-11,16-18H,12-15,19H2,1-2H3,(H,34,39)
InChIKeyNEGJLKLBGFZPGE-UHFFFAOYSA-N
XLogP6.51
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-pyridin-4-ylpurin-6-yl)oxybenzamide
CID 146555606
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-[(2-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]benzamide
CID 146555642
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146555665
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(2-methyl-6-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxybenzamide
CID 146555706
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146555725
N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146555726
4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146555727
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(9-methyl-2-thiophen-3-ylpurin-6-yl)oxybenzamide
CID 146555951
2-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
CID 146556006
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556058
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556064
4-[(4-methylpiperazin-1-yl)methyl]-N-[3-(2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-(trifluoromethyl)benzamide
CID 146556077

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The IUPAC name of 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 158849325) is 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is Cc1cc(NC(=O)c2cc(Oc3nc(-c4ccncc4)nc4ccsc34)ccc2Cl)ccc1CN1CCN(C)CC1.
What is the InChIKey of 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
The InChIKey is NEGJLKLBGFZPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O2S/c1-20-17-23(4-3-22(20)19-38-14-12-37(2)13-15-38)34-30(39)25-18-24(5-6-26(25)32)40-31-28-27(9-16-41-28)35-29(36-31)21-7-10-33-11-8-21/h3-11,16-18H,12-15,19H2,1-2H3,(H,34,39).
What are the key properties of 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide?
2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 585.13 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-pyridin-4-ylthieno[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 158849325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).