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

C28H29N5O2S2 — CID 88913002

IUPAC5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide
SMILESO=C(N[C@H](S)c1ccccc1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C28H29N5O2S2/c34-22-12-15-33(16-13-22)18-19-5-4-8-21(17-19)30-28-29-14-11-23(31-28)24-9-10-25(37-24)26(35)32-27(36)20-6-2-1-3-7-20/h1-11,14,17,22,27,34,36H,12-13,15-16,18H2,(H,32,35)(H,29,30,31)/t27-/m1/s1
InChIKeyWGMDZAWOTGZWHM-HHHXNRCGSA-N
MW531.71 g/mol
LogP5.26
Rot. Bonds8

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

5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide (PubChem CID 88913002) has the molecular formula C28H29N5O2S2 and a molecular weight of 531.71 g/mol. Its IUPAC name is 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide
PubChem CID88913002
Molecular FormulaC28H29N5O2S2
Molecular Weight531.71 g/mol
Exact Mass531.18
IUPAC Name5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide
SMILESO=C(N[C@H](S)c1ccccc1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)s1
InChIInChI=1S/C28H29N5O2S2/c34-22-12-15-33(16-13-22)18-19-5-4-8-21(17-19)30-28-29-14-11-23(31-28)24-9-10-25(37-24)26(35)32-27(36)20-6-2-1-3-7-20/h1-11,14,17,22,27,34,36H,12-13,15-16,18H2,(H,32,35)(H,29,30,31)/t27-/m1/s1
InChIKeyWGMDZAWOTGZWHM-HHHXNRCGSA-N
XLogP5.26
TPSA90.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.71
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide (CID 88913002) is 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide is O=C(N[C@H](S)c1ccccc1)c1ccc(-c2ccnc(Nc3cccc(CN4CCC(O)CC4)c3)n2)s1.
What is the InChIKey of 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide?
The InChIKey is WGMDZAWOTGZWHM-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H29N5O2S2/c34-22-12-15-33(16-13-22)18-19-5-4-8-21(17-19)30-28-29-14-11-23(31-28)24-9-10-25(37-24)26(35)32-27(36)20-6-2-1-3-7-20/h1-11,14,17,22,27,34,36H,12-13,15-16,18H2,(H,32,35)(H,29,30,31)/t27-/m1/s1.
What are the key properties of 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide?
5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide has a molecular weight of 531.71 g/mol, XLogP of 5.26, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[(4-hydroxypiperidin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-[(R)-phenyl(sulfanyl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 88913002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).