N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C29H31N5O4S — CID 71082036

IUPACN-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cc(O)cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCOCC5)c4)n3)s2)c1
InChIInChI=1S/C29H31N5O4S/c1-37-24-17-21(16-23(35)18-24)19-31-28(36)27-6-5-26(39-27)25-7-9-30-29(33-25)32-22-4-2-3-20(15-22)8-10-34-11-13-38-14-12-34/h2-7,9,15-18,35H,8,10-14,19H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyNLLVETOQPWQXGJ-UHFFFAOYSA-N
MW545.67 g/mol
LogP4.47
Rot. Bonds10

About N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 71082036) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID71082036
Molecular FormulaC29H31N5O4S
Molecular Weight545.67 g/mol
Exact Mass545.21
IUPAC NameN-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cc(O)cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCOCC5)c4)n3)s2)c1
InChIInChI=1S/C29H31N5O4S/c1-37-24-17-21(16-23(35)18-24)19-31-28(36)27-6-5-26(39-27)25-7-9-30-29(33-25)32-22-4-2-3-20(15-22)8-10-34-11-13-38-14-12-34/h2-7,9,15-18,35H,8,10-14,19H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyNLLVETOQPWQXGJ-UHFFFAOYSA-N
XLogP4.47
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 71082036) is N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1cc(O)cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCOCC5)c4)n3)s2)c1.
What is the InChIKey of N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is NLLVETOQPWQXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-37-24-17-21(16-23(35)18-24)19-31-28(36)27-6-5-26(39-27)25-7-9-30-29(33-25)32-22-4-2-3-20(15-22)8-10-34-11-13-38-14-12-34/h2-7,9,15-18,35H,8,10-14,19H2,1H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxy-5-methoxyphenyl)methyl]-5-[2-[3-(2-morpholin-4-ylethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 71082036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).