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

C30H33N5O3S — CID 71081899

IUPACN-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1
InChIInChI=1S/C30H33N5O3S/c36-25-8-6-22(7-9-25)12-14-31-29(37)28-11-10-27(39-28)26-13-15-32-30(34-26)33-24-5-1-3-23(21-24)4-2-16-35-17-19-38-20-18-35/h1,3,5-11,13,15,21,36H,2,4,12,14,16-20H2,(H,31,37)(H,32,33,34)
InChIKeyCMCCDRNGHJZLTC-UHFFFAOYSA-N
MW543.69 g/mol
LogP4.89
Rot. Bonds11

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

N-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 71081899) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID71081899
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCCc1ccc(O)cc1)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1
InChIInChI=1S/C30H33N5O3S/c36-25-8-6-22(7-9-25)12-14-31-29(37)28-11-10-27(39-28)26-13-15-32-30(34-26)33-24-5-1-3-23(21-24)4-2-16-35-17-19-38-20-18-35/h1,3,5-11,13,15,21,36H,2,4,12,14,16-20H2,(H,31,37)(H,32,33,34)
InChIKeyCMCCDRNGHJZLTC-UHFFFAOYSA-N
XLogP4.89
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 71081899) is N-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is O=C(NCCc1ccc(O)cc1)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is CMCCDRNGHJZLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c36-25-8-6-22(7-9-25)12-14-31-29(37)28-11-10-27(39-28)26-13-15-32-30(34-26)33-24-5-1-3-23(21-24)4-2-16-35-17-19-38-20-18-35/h1,3,5-11,13,15,21,36H,2,4,12,14,16-20H2,(H,31,37)(H,32,33,34).
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 4.89, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 71081899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).