5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide

C30H33N5O3S — CID 58879911

IUPAC5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(CCO)CC4)c3)n2)s1
InChIInChI=1S/C30H33N5O3S/c36-16-12-21-10-14-35(15-11-21)20-23-4-1-5-24(17-23)33-30-31-13-9-26(34-30)27-7-8-28(39-27)29(38)32-19-22-3-2-6-25(37)18-22/h1-9,13,17-18,21,36-37H,10-12,14-16,19-20H2,(H,32,38)(H,31,33,34)
InChIKeyMYTVQYFUXWWOBQ-UHFFFAOYSA-N
MW543.69 g/mol
LogP5.18
Rot. Bonds10

About 5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide

5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide (PubChem CID 58879911) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is 5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide
PubChem CID58879911
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC Name5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(CCO)CC4)c3)n2)s1
InChIInChI=1S/C30H33N5O3S/c36-16-12-21-10-14-35(15-11-21)20-23-4-1-5-24(17-23)33-30-31-13-9-26(34-30)27-7-8-28(39-27)29(38)32-19-22-3-2-6-25(37)18-22/h1-9,13,17-18,21,36-37H,10-12,14-16,19-20H2,(H,32,38)(H,31,33,34)
InChIKeyMYTVQYFUXWWOBQ-UHFFFAOYSA-N
XLogP5.18
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide (CID 58879911) is 5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide is O=C(NCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(CCO)CC4)c3)n2)s1.
What is the InChIKey of 5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
The InChIKey is MYTVQYFUXWWOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O3S/c36-16-12-21-10-14-35(15-11-21)20-23-4-1-5-24(17-23)33-30-31-13-9-26(34-30)27-7-8-28(39-27)29(38)32-19-22-3-2-6-25(37)18-22/h1-9,13,17-18,21,36-37H,10-12,14-16,19-20H2,(H,32,38)(H,31,33,34).
What are the key properties of 5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide?
5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide has a molecular weight of 543.69 g/mol, XLogP of 5.18, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]anilino]pyrimidin-4-yl]-N-[(3-hydroxyphenyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 58879911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).