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

C27H36N8O3 — CID 89417941

IUPAC2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN3CCC(C)(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C27H36N8O3/c1-27(37)9-14-34(15-10-27)16-17-38-21-4-2-20(3-5-21)31-25-23(24(30)36)22(18-29)32-26(33-25)35-12-7-19(6-11-28)8-13-35/h2-5,18-19,29,37H,6-10,12-17H2,1H3,(H2,30,36)(H,31,32,33)/b29-18+
InChIKeyTYCNFNYTYWLPSY-RDRPBHBLSA-N
MW520.64 g/mol
LogP2.67
Rot. Bonds10

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

2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89417941) 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-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89417941
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN3CCC(C)(O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C27H36N8O3/c1-27(37)9-14-34(15-10-27)16-17-38-21-4-2-20(3-5-21)31-25-23(24(30)36)22(18-29)32-26(33-25)35-12-7-19(6-11-28)8-13-35/h2-5,18-19,29,37H,6-10,12-17H2,1H3,(H2,30,36)(H,31,32,33)/b29-18+
InChIKeyTYCNFNYTYWLPSY-RDRPBHBLSA-N
XLogP2.67
TPSA164.48 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide (CID 89417941) is 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN3CCC(C)(O)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is TYCNFNYTYWLPSY-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H36N8O3/c1-27(37)9-14-34(15-10-27)16-17-38-21-4-2-20(3-5-21)31-25-23(24(30)36)22(18-29)32-26(33-25)35-12-7-19(6-11-28)8-13-35/h2-5,18-19,29,37H,6-10,12-17H2,1H3,(H2,30,36)(H,31,32,33)/b29-18+.
What are the key properties of 2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide?
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 2.67, 10 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-hydroxy-4-methylpiperidin-1-yl)ethoxy]anilino]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89417941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).