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

C30H32FN5O3S — CID 59777055

IUPAC5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CCCN5CCOCC5)c4)ncc3F)s2)c1
InChIInChI=1S/C30H32FN5O3S/c1-38-24-9-3-6-22(18-24)19-32-29(37)27-11-10-26(40-27)28-25(31)20-33-30(35-28)34-23-8-2-5-21(17-23)7-4-12-36-13-15-39-16-14-36/h2-3,5-6,8-11,17-18,20H,4,7,12-16,19H2,1H3,(H,32,37)(H,33,34,35)
InChIKeyVZHQJKRJCUEGMQ-UHFFFAOYSA-N
MW561.68 g/mol
LogP5.29
Rot. Bonds11

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

5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 59777055) has the molecular formula C30H32FN5O3S and a molecular weight of 561.68 g/mol. Its IUPAC name is 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID59777055
Molecular FormulaC30H32FN5O3S
Molecular Weight561.68 g/mol
Exact Mass561.22
IUPAC Name5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CCCN5CCOCC5)c4)ncc3F)s2)c1
InChIInChI=1S/C30H32FN5O3S/c1-38-24-9-3-6-22(18-24)19-32-29(37)27-11-10-26(40-27)28-25(31)20-33-30(35-28)34-23-8-2-5-21(17-23)7-4-12-36-13-15-39-16-14-36/h2-3,5-6,8-11,17-18,20H,4,7,12-16,19H2,1H3,(H,32,37)(H,33,34,35)
InChIKeyVZHQJKRJCUEGMQ-UHFFFAOYSA-N
XLogP5.29
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.29
H-Bond Donors ≤ 52
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-methoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 59777055) is 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)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-methoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1cccc(CNC(=O)c2ccc(-c3nc(Nc4cccc(CCCN5CCOCC5)c4)ncc3F)s2)c1.
What is the InChIKey of 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is VZHQJKRJCUEGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN5O3S/c1-38-24-9-3-6-22(18-24)19-32-29(37)27-11-10-26(40-27)28-25(31)20-33-30(35-28)34-23-8-2-5-21(17-23)7-4-12-36-13-15-39-16-14-36/h2-3,5-6,8-11,17-18,20H,4,7,12-16,19H2,1H3,(H,32,37)(H,33,34,35).
What are the key properties of 5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
5-[5-fluoro-2-[3-(3-morpholin-4-ylpropyl)anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 561.68 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 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-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).