2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide

C27H36N8O3 — CID 89416799

IUPAC2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN3CCC(CO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C27H36N8O3/c28-10-5-19-8-13-35(14-9-19)27-32-23(17-29)24(25(30)37)26(33-27)31-21-1-3-22(4-2-21)38-16-15-34-11-6-20(18-36)7-12-34/h1-4,17,19-20,29,36H,5-9,11-16,18H2,(H2,30,37)(H,31,32,33)/b29-17+
InChIKeyUYPKOPXCRRSNHM-STBIYBPSSA-N
MW520.64 g/mol
LogP2.53
Rot. Bonds11

About 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide

2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416799) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416799
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN3CCC(CO)CC3)cc2)c1C(N)=O
InChIInChI=1S/C27H36N8O3/c28-10-5-19-8-13-35(14-9-19)27-32-23(17-29)24(25(30)37)26(33-27)31-21-1-3-22(4-2-21)38-16-15-34-11-6-20(18-36)7-12-34/h1-4,17,19-20,29,36H,5-9,11-16,18H2,(H2,30,37)(H,31,32,33)/b29-17+
InChIKeyUYPKOPXCRRSNHM-STBIYBPSSA-N
XLogP2.53
TPSA164.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

US10183944, Example 184
CID 89416749
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 224
CID 89416803
US10183944, Example 239
CID 89416818
2-[4-(Cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89417941
US10183944, Example 185
CID 123757217
US10183944, Example 230
CID 89416809
2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 58494314

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416799) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN3CCC(CO)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is UYPKOPXCRRSNHM-STBIYBPSSA-N. The full InChI is InChI=1S/C27H36N8O3/c28-10-5-19-8-13-35(14-9-19)27-32-23(17-29)24(25(30)37)26(33-27)31-21-1-3-22(4-2-21)38-16-15-34-11-6-20(18-36)7-12-34/h1-4,17,19-20,29,36H,5-9,11-16,18H2,(H2,30,37)(H,31,32,33)/b29-17+.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 2.53, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-[4-(hydroxymethyl)piperidin-1-yl]ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).