2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C26H37N7O3 — CID 89416749

IUPAC2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN3CCC(C)(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C26H37N7O3/c1-26(35)10-14-32(15-11-26)16-17-36-20-8-6-19(7-9-20)29-24-22(23(28)34)21(18-27)30-25(31-24)33-12-4-2-3-5-13-33/h6-9,18,27,35H,2-5,10-17H2,1H3,(H2,28,34)(H,29,30,31)/b27-18+
InChIKeyYRFHNXRTSFKGBP-OVVQPSECSA-N
MW495.63 g/mol
LogP2.92
Rot. Bonds9

About 2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416749) has the molecular formula C26H37N7O3 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416749
Molecular FormulaC26H37N7O3
Molecular Weight495.63 g/mol
Exact Mass495.30
IUPAC Name2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN3CCC(C)(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C26H37N7O3/c1-26(35)10-14-32(15-11-26)16-17-36-20-8-6-19(7-9-20)29-24-22(23(28)34)21(18-27)30-25(31-24)33-12-4-2-3-5-13-33/h6-9,18,27,35H,2-5,10-17H2,1H3,(H2,28,34)(H,29,30,31)/b27-18+
InChIKeyYRFHNXRTSFKGBP-OVVQPSECSA-N
XLogP2.92
TPSA140.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 52.92
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

Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 9
CID 57340658
(R)-N-(4-(tert-Butoxy)phenyl)-6-(3-hydroxypyrrolidin-1-yl)-5-(pyrimidin-5-yl)nicotinamide
CID 89908086
6-(1,4-oxazepan-4-yl)-5-pyrimidin-5-yl-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 118198927
N-(4-ethoxyphenyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 659632
2-(2-(4-(2-Methoxyphenyl)-1-piperazinyl)ethyl)amino-5-acetyl-4,6-dimethylpyrimidine
CID 129406
US10183944, Example 188
CID 89416751
US10183944, Example 183
CID 89416758
US10183944, Example 200
CID 89416774
US10183944, Example 199
CID 89416778
US10183944, Example 203
CID 89416779
US10183944, Example 218
CID 89416799
US10183944, Example 224
CID 89416803

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416749) is 2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCCCCC2)nc(Nc2ccc(OCCN3CCC(C)(O)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is YRFHNXRTSFKGBP-OVVQPSECSA-N. The full InChI is InChI=1S/C26H37N7O3/c1-26(35)10-14-32(15-11-26)16-17-36-20-8-6-19(7-9-20)29-24-22(23(28)34)21(18-27)30-25(31-24)33-12-4-2-3-5-13-33/h6-9,18,27,35H,2-5,10-17H2,1H3,(H2,28,34)(H,29,30,31)/b27-18+.
What are the key properties of 2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 495.63 g/mol, XLogP of 2.92, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).