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

C28H29N5O3S — CID 58879884

IUPACN-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C28H29N5O3S/c34-22-10-13-33(14-11-22)18-20-4-1-5-21(15-20)31-28-29-12-9-24(32-28)25-7-8-26(37-25)27(36)30-17-19-3-2-6-23(35)16-19/h1-9,12,15-16,22,34-35H,10-11,13-14,17-18H2,(H,30,36)(H,29,31,32)
InChIKeyNOSXXBWFPFNENM-UHFFFAOYSA-N
MW515.64 g/mol
LogP4.54
Rot. Bonds8

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

N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 58879884) has the molecular formula C28H29N5O3S and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID58879884
Molecular FormulaC28H29N5O3S
Molecular Weight515.64 g/mol
Exact Mass515.20
IUPAC NameN-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C28H29N5O3S/c34-22-10-13-33(14-11-22)18-20-4-1-5-21(15-20)31-28-29-12-9-24(32-28)25-7-8-26(37-25)27(36)30-17-19-3-2-6-23(35)16-19/h1-9,12,15-16,22,34-35H,10-11,13-14,17-18H2,(H,30,36)(H,29,31,32)
InChIKeyNOSXXBWFPFNENM-UHFFFAOYSA-N
XLogP4.54
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 58879884) is N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide is O=C(NCc1cccc(O)c1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)s1.
What is the InChIKey of N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is NOSXXBWFPFNENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3S/c34-22-10-13-33(14-11-22)18-20-4-1-5-21(15-20)31-28-29-12-9-24(32-28)25-7-8-26(37-25)27(36)30-17-19-3-2-6-23(35)16-19/h1-9,12,15-16,22,34-35H,10-11,13-14,17-18H2,(H,30,36)(H,29,31,32).
What are the key properties of N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 515.64 g/mol, XLogP of 4.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methyl]-5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 58879884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).