4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide

C24H33N7O3 — CID 89416758

IUPAC4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCC2)nc(Nc2ccc(OCCN3CCC(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C24H33N7O3/c25-16-20-21(22(26)33)23(29-24(28-20)31-10-2-1-3-11-31)27-17-4-6-19(7-5-17)34-15-14-30-12-8-18(32)9-13-30/h4-7,16,18,25,32H,1-3,8-15H2,(H2,26,33)(H,27,28,29)/b25-16+
InChIKeyYFJSIQPGASYPNK-PCLIKHOPSA-N
MW467.57 g/mol
LogP2.14
Rot. Bonds9

About 4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide

4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide (PubChem CID 89416758) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide
PubChem CID89416758
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Name4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCC2)nc(Nc2ccc(OCCN3CCC(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C24H33N7O3/c25-16-20-21(22(26)33)23(29-24(28-20)31-10-2-1-3-11-31)27-17-4-6-19(7-5-17)34-15-14-30-12-8-18(32)9-13-30/h4-7,16,18,25,32H,1-3,8-15H2,(H2,26,33)(H,27,28,29)/b25-16+
InChIKeyYFJSIQPGASYPNK-PCLIKHOPSA-N
XLogP2.14
TPSA140.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(Morpholin-4-Yl)-N-[4-(Pyridin-4-Yloxy)phenyl]pyridine-4-Carboxamide
CID 70679357
N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 44511967
(S)-6-(3-Hydroxypiperidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 118195276
7-Amino-8-ethyl-2-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53302806
(R)-6-(3-Hydroxypyrrolidin-1-yl)-N-(4-(perfluoroethoxy)phenyl)-5-(pyrimidin-5-yl)nicotinamide
CID 89907601
(R)-N-(4-(tert-Butoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(pyrimidin-5-yl)nicotinamide
CID 89908086
(R)-6-(3-Hydroxypiperidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 89908090
(R)-N-(4-(1,1-Difluoroethoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(pyrimidin-5-yl)nicotinamide
CID 89908230
6-(3-Hydroxypiperidin-1-yl)-5-(pyrimidin-5-yl)-N-(4-(trifluoromethoxy)phenyl)nicotinamide
CID 89908428
6-(4-hydroxypiperidin-1-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198917
6-[2-(hydroxymethyl)morpholin-4-yl]-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198926
US10183944, Example 184
CID 89416749

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide (CID 89416758) is 4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCC2)nc(Nc2ccc(OCCN3CCC(O)CC3)cc2)c1C(N)=O.
What is the InChIKey of 4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
The InChIKey is YFJSIQPGASYPNK-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H33N7O3/c25-16-20-21(22(26)33)23(29-24(28-20)31-10-2-1-3-11-31)27-17-4-6-19(7-5-17)34-15-14-30-12-8-18(32)9-13-30/h4-7,16,18,25,32H,1-3,8-15H2,(H2,26,33)(H,27,28,29)/b25-16+.
What are the key properties of 4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide?
4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 2.14, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-hydroxypiperidin-1-yl)ethoxy]anilino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).