N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

C29H33N7O2S — CID 164621675

IUPACN-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ncnc4sc(-c5ccc(N6CCN(C)CC6)cc5)cc34)CC2)cc1
InChIInChI=1S/C29H33N7O2S/c1-33-11-13-34(14-12-33)23-7-3-21(4-8-23)26-19-25-27(30-20-31-28(25)39-26)35-15-17-36(18-16-35)29(37)32-22-5-9-24(38-2)10-6-22/h3-10,19-20H,11-18H2,1-2H3,(H,32,37)
InChIKeyWFVSMZCBYFRWAV-UHFFFAOYSA-N
MW543.70 g/mol
LogP4.47
Rot. Bonds5

About N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide

N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 164621675) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID164621675
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC NameN-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3ncnc4sc(-c5ccc(N6CCN(C)CC6)cc5)cc34)CC2)cc1
InChIInChI=1S/C29H33N7O2S/c1-33-11-13-34(14-12-33)23-7-3-21(4-8-23)26-19-25-27(30-20-31-28(25)39-26)35-15-17-36(18-16-35)29(37)32-22-5-9-24(38-2)10-6-22/h3-10,19-20H,11-18H2,1-2H3,(H,32,37)
InChIKeyWFVSMZCBYFRWAV-UHFFFAOYSA-N
XLogP4.47
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 164621675) is N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3ncnc4sc(-c5ccc(N6CCN(C)CC6)cc5)cc34)CC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is WFVSMZCBYFRWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-33-11-13-34(14-12-33)23-7-3-21(4-8-23)26-19-25-27(30-20-31-28(25)39-26)35-15-17-36(18-16-35)29(37)32-22-5-9-24(38-2)10-6-22/h3-10,19-20H,11-18H2,1-2H3,(H,32,37).
What are the key properties of N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 543.70 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 164621675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).