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

C29H31N5O3S — CID 59777008

IUPACN-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)s1
InChIInChI=1S/C29H31N5O3S/c35-24-6-2-4-21(20-24)9-12-30-28(36)27-8-7-26(38-27)25-10-13-31-29(33-25)32-23-5-1-3-22(19-23)11-14-34-15-17-37-18-16-34/h1-8,10,13,19-20,35H,9,11-12,14-18H2,(H,30,36)(H,31,32,33)
InChIKeyMZJHYSLBJHFJKS-UHFFFAOYSA-N
MW529.67 g/mol
LogP4.50
Rot. Bonds10

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

N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59777008) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59777008
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC NameN-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)s1
InChIInChI=1S/C29H31N5O3S/c35-24-6-2-4-21(20-24)9-12-30-28(36)27-8-7-26(38-27)25-10-13-31-29(33-25)32-23-5-1-3-22(19-23)11-14-34-15-17-37-18-16-34/h1-8,10,13,19-20,35H,9,11-12,14-18H2,(H,30,36)(H,31,32,33)
InChIKeyMZJHYSLBJHFJKS-UHFFFAOYSA-N
XLogP4.50
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.50
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-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59777008) is N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is O=C(NCCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CCN4CCOCC4)c3)n2)s1.
What is the InChIKey of N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is MZJHYSLBJHFJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c35-24-6-2-4-21(20-24)9-12-30-28(36)27-8-7-26(38-27)25-10-13-31-29(33-25)32-23-5-1-3-22(19-23)11-14-34-15-17-37-18-16-34/h1-8,10,13,19-20,35H,9,11-12,14-18H2,(H,30,36)(H,31,32,33).
What are the key properties of N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[2-(3-hydroxyphenyl)ethyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 529.67 g/mol, XLogP of 4.50, 10 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-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59777008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).