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

C31H35N5O3S — CID 59777040

IUPAC5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCC(O)CC5)c4)n3)s2)c1
InChIInChI=1S/C31H35N5O3S/c1-39-26-7-3-5-22(21-26)10-15-32-30(38)29-9-8-28(40-29)27-11-16-33-31(35-27)34-24-6-2-4-23(20-24)12-17-36-18-13-25(37)14-19-36/h2-9,11,16,20-21,25,37H,10,12-15,17-19H2,1H3,(H,32,38)(H,33,34,35)
InChIKeyZSZXKVWJSFHRES-UHFFFAOYSA-N
MW557.72 g/mol
LogP4.93
Rot. Bonds11

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

5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide (PubChem CID 59777040) has the molecular formula C31H35N5O3S and a molecular weight of 557.72 g/mol. Its IUPAC name is 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
PubChem CID59777040
Molecular FormulaC31H35N5O3S
Molecular Weight557.72 g/mol
Exact Mass557.25
IUPAC Name5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCC(O)CC5)c4)n3)s2)c1
InChIInChI=1S/C31H35N5O3S/c1-39-26-7-3-5-22(21-26)10-15-32-30(38)29-9-8-28(40-29)27-11-16-33-31(35-27)34-24-6-2-4-23(20-24)12-17-36-18-13-25(37)14-19-36/h2-9,11,16,20-21,25,37H,10,12-15,17-19H2,1H3,(H,32,38)(H,33,34,35)
InChIKeyZSZXKVWJSFHRES-UHFFFAOYSA-N
XLogP4.93
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.72
LogP ≤ 54.93
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-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide (CID 59777040) is 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide is COc1cccc(CCNC(=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-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is ZSZXKVWJSFHRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O3S/c1-39-26-7-3-5-22(21-26)10-15-32-30(38)29-9-8-28(40-29)27-11-16-33-31(35-27)34-24-6-2-4-23(20-24)12-17-36-18-13-25(37)14-19-36/h2-9,11,16,20-21,25,37H,10,12-15,17-19H2,1H3,(H,32,38)(H,33,34,35).
What are the key properties of 5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide?
5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]-N-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 557.72 g/mol, XLogP of 4.93, 11 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-[2-(3-methoxyphenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 59777040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).