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

C31H35N5O4S — CID 59777028

IUPACN-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCC(O)CC5)c4)n3)s2)cc(OC)c1
InChIInChI=1S/C31H35N5O4S/c1-39-25-17-22(18-26(19-25)40-2)20-33-30(38)29-7-6-28(41-29)27-8-12-32-31(35-27)34-23-5-3-4-21(16-23)9-13-36-14-10-24(37)11-15-36/h3-8,12,16-19,24,37H,9-11,13-15,20H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyJCNAPRREVLFKMV-UHFFFAOYSA-N
MW573.72 g/mol
LogP4.90
Rot. Bonds11

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

N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59777028) has the molecular formula C31H35N5O4S and a molecular weight of 573.72 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59777028
Molecular FormulaC31H35N5O4S
Molecular Weight573.72 g/mol
Exact Mass573.24
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCOc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCC(O)CC5)c4)n3)s2)cc(OC)c1
InChIInChI=1S/C31H35N5O4S/c1-39-25-17-22(18-26(19-25)40-2)20-33-30(38)29-7-6-28(41-29)27-8-12-32-31(35-27)34-23-5-3-4-21(16-23)9-13-36-14-10-24(37)11-15-36/h3-8,12,16-19,24,37H,9-11,13-15,20H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyJCNAPRREVLFKMV-UHFFFAOYSA-N
XLogP4.90
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59777028) is N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide is COc1cc(CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CCN5CCC(O)CC5)c4)n3)s2)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is JCNAPRREVLFKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O4S/c1-39-25-17-22(18-26(19-25)40-2)20-33-30(38)29-7-6-28(41-29)27-8-12-32-31(35-27)34-23-5-3-4-21(16-23)9-13-36-14-10-24(37)11-15-36/h3-8,12,16-19,24,37H,9-11,13-15,20H2,1-2H3,(H,33,38)(H,32,34,35).
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 573.72 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-5-[2-[3-[2-(4-hydroxypiperidin-1-yl)ethyl]anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59777028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).