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

C30H33N5O3S — CID 71082034

IUPACN-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1
InChIInChI=1S/C30H33N5O3S/c36-25-8-2-5-23(21-25)11-13-31-29(37)28-10-9-27(39-28)26-12-14-32-30(34-26)33-24-7-1-4-22(20-24)6-3-15-35-16-18-38-19-17-35/h1-2,4-5,7-10,12,14,20-21,36H,3,6,11,13,15-19H2,(H,31,37)(H,32,33,34)
InChIKeyCLSIRGBORCYHAK-UHFFFAOYSA-N
MW543.69 g/mol
LogP4.89
Rot. Bonds11

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

N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 71082034) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID71082034
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC NameN-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1
InChIInChI=1S/C30H33N5O3S/c36-25-8-2-5-23(21-25)11-13-31-29(37)28-10-9-27(39-28)26-12-14-32-30(34-26)33-24-7-1-4-22(20-24)6-3-15-35-16-18-38-19-17-35/h1-2,4-5,7-10,12,14,20-21,36H,3,6,11,13,15-19H2,(H,31,37)(H,32,33,34)
InChIKeyCLSIRGBORCYHAK-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-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 71082034) is N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is O=C(NCCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CCCN4CCOCC4)c3)n2)s1.
What is the InChIKey of N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is CLSIRGBORCYHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c36-25-8-2-5-23(21-25)11-13-31-29(37)28-10-9-27(39-28)26-12-14-32-30(34-26)33-24-7-1-4-22(20-24)6-3-15-35-16-18-38-19-17-35/h1-2,4-5,7-10,12,14,20-21,36H,3,6,11,13,15-19H2,(H,31,37)(H,32,33,34).
What are the key properties of N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[2-(3-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-(3-hydroxyphenyl)ethyl]-5-[2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 71082034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).