N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C28H30N6O2S — CID 59777081

IUPACN-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCCc5cccc(O)c5)s4)n3)c2)CC1
InChIInChI=1S/C28H30N6O2S/c1-33-14-16-34(17-15-33)22-6-3-5-21(19-22)31-28-30-13-11-24(32-28)25-8-9-26(37-25)27(36)29-12-10-20-4-2-7-23(35)18-20/h2-9,11,13,18-19,35H,10,12,14-17H2,1H3,(H,29,36)(H,30,31,32)
InChIKeySJVSPZRQQWGJNM-UHFFFAOYSA-N
MW514.66 g/mol
LogP4.38
Rot. Bonds8

About N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59777081) has the molecular formula C28H30N6O2S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59777081
Molecular FormulaC28H30N6O2S
Molecular Weight514.66 g/mol
Exact Mass514.22
IUPAC NameN-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCCc5cccc(O)c5)s4)n3)c2)CC1
InChIInChI=1S/C28H30N6O2S/c1-33-14-16-34(17-15-33)22-6-3-5-21(19-22)31-28-30-13-11-24(32-28)25-8-9-26(37-25)27(36)29-12-10-20-4-2-7-23(35)18-20/h2-9,11,13,18-19,35H,10,12,14-17H2,1H3,(H,29,36)(H,30,31,32)
InChIKeySJVSPZRQQWGJNM-UHFFFAOYSA-N
XLogP4.38
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59777081) is N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is CN1CCN(c2cccc(Nc3nccc(-c4ccc(C(=O)NCCc5cccc(O)c5)s4)n3)c2)CC1.
What is the InChIKey of N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is SJVSPZRQQWGJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2S/c1-33-14-16-34(17-15-33)22-6-3-5-21(19-22)31-28-30-13-11-24(32-28)25-8-9-26(37-25)27(36)29-12-10-20-4-2-7-23(35)18-20/h2-9,11,13,18-19,35H,10,12,14-17H2,1H3,(H,29,36)(H,30,31,32).
What are the key properties of N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 514.66 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59777081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).