5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide

C30H33N5O3S — CID 59777041

IUPAC5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCC(O)CC5)c4)n3)s2)c1
InChIInChI=1S/C30H33N5O3S/c1-38-25-7-3-5-22(19-25)20-32-29(37)28-9-8-27(39-28)26-10-14-31-30(34-26)33-23-6-2-4-21(18-23)11-15-35-16-12-24(36)13-17-35/h2-10,14,18-19,24,36H,11-13,15-17,20H2,1H3,(H,32,37)(H,31,33,34)
InChIKeyDTMNBUIMLPJZJS-UHFFFAOYSA-N
MW543.69 g/mol
LogP4.89
Rot. Bonds10

About 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide

5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 59777041) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID59777041
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCC(O)CC5)c4)n3)s2)c1
InChIInChI=1S/C30H33N5O3S/c1-38-25-7-3-5-22(19-25)20-32-29(37)28-9-8-27(39-28)26-10-14-31-30(34-26)33-23-6-2-4-21(18-23)11-15-35-16-12-24(36)13-17-35/h2-10,14,18-19,24,36H,11-13,15-17,20H2,1H3,(H,32,37)(H,31,33,34)
InChIKeyDTMNBUIMLPJZJS-UHFFFAOYSA-N
XLogP4.89
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
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 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide (CID 59777041) is 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide is COc1cccc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCC(O)CC5)c4)n3)s2)c1.
What is the InChIKey of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is DTMNBUIMLPJZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-38-25-7-3-5-22(19-25)20-32-29(37)28-9-8-27(39-28)26-10-14-31-30(34-26)33-23-6-2-4-21(18-23)11-15-35-16-12-24(36)13-17-35/h2-10,14,18-19,24,36H,11-13,15-17,20H2,1H3,(H,32,37)(H,31,33,34).
What are the key properties of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide?
5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).