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

C29H33N7O2S — CID 164631070

IUPACN-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(c2ncnc3sc(-c4ccc(N5CCN(C)CC5)cc4)cc23)CC1
InChIInChI=1S/C29H33N7O2S/c1-33-11-13-34(14-12-33)22-9-7-21(8-10-22)26-19-23-27(30-20-31-28(23)39-26)35-15-17-36(18-16-35)29(37)32-24-5-3-4-6-25(24)38-2/h3-10,19-20H,11-18H2,1-2H3,(H,32,37)
InChIKeyDIRRBMPXJFFIFQ-UHFFFAOYSA-N
MW543.70 g/mol
LogP4.47
Rot. Bonds5

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

N-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 164631070) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID164631070
Molecular FormulaC29H33N7O2S
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC NameN-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCOc1ccccc1NC(=O)N1CCN(c2ncnc3sc(-c4ccc(N5CCN(C)CC5)cc4)cc23)CC1
InChIInChI=1S/C29H33N7O2S/c1-33-11-13-34(14-12-33)22-9-7-21(8-10-22)26-19-23-27(30-20-31-28(23)39-26)35-15-17-36(18-16-35)29(37)32-24-5-3-4-6-25(24)38-2/h3-10,19-20H,11-18H2,1-2H3,(H,32,37)
InChIKeyDIRRBMPXJFFIFQ-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-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide (CID 164631070) is N-(2-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-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is COc1ccccc1NC(=O)N1CCN(c2ncnc3sc(-c4ccc(N5CCN(C)CC5)cc4)cc23)CC1.
What is the InChIKey of N-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is DIRRBMPXJFFIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-33-11-13-34(14-12-33)22-9-7-21(8-10-22)26-19-23-27(30-20-31-28(23)39-26)35-15-17-36(18-16-35)29(37)32-24-5-3-4-6-25(24)38-2/h3-10,19-20H,11-18H2,1-2H3,(H,32,37).
What are the key properties of N-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide?
N-(2-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-(2-methoxyphenyl)-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 164631070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).