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

C29H30FN5O3S — CID 71081909

IUPAC5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1ccc(-c2nc(Nc3cccc(CCCN4CCOCC4)c3)ncc2F)s1
InChIInChI=1S/C29H30FN5O3S/c30-24-19-32-29(33-22-7-1-4-20(16-22)6-3-11-35-12-14-38-15-13-35)34-27(24)25-9-10-26(39-25)28(37)31-18-21-5-2-8-23(36)17-21/h1-2,4-5,7-10,16-17,19,36H,3,6,11-15,18H2,(H,31,37)(H,32,33,34)
InChIKeyATTFVGXXKHIQIQ-UHFFFAOYSA-N
MW547.66 g/mol
LogP4.99
Rot. Bonds10

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

5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 71081909) has the molecular formula C29H30FN5O3S and a molecular weight of 547.66 g/mol. Its IUPAC name is 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID71081909
Molecular FormulaC29H30FN5O3S
Molecular Weight547.66 g/mol
Exact Mass547.21
IUPAC Name5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1ccc(-c2nc(Nc3cccc(CCCN4CCOCC4)c3)ncc2F)s1
InChIInChI=1S/C29H30FN5O3S/c30-24-19-32-29(33-22-7-1-4-20(16-22)6-3-11-35-12-14-38-15-13-35)34-27(24)25-9-10-26(39-25)28(37)31-18-21-5-2-8-23(36)17-21/h1-2,4-5,7-10,16-17,19,36H,3,6,11-15,18H2,(H,31,37)(H,32,33,34)
InChIKeyATTFVGXXKHIQIQ-UHFFFAOYSA-N
XLogP4.99
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide (CID 71081909) is 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide is O=C(NCc1cccc(O)c1)c1ccc(-c2nc(Nc3cccc(CCCN4CCOCC4)c3)ncc2F)s1.
What is the InChIKey of 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is ATTFVGXXKHIQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O3S/c30-24-19-32-29(33-22-7-1-4-20(16-22)6-3-11-35-12-14-38-15-13-35)34-27(24)25-9-10-26(39-25)28(37)31-18-21-5-2-8-23(36)17-21/h1-2,4-5,7-10,16-17,19,36H,3,6,11-15,18H2,(H,31,37)(H,32,33,34).
What are the key properties of 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 4.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 71081909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).