2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane

C27H36N8O3 — CID 144539331

IUPAC2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane
SMILESCC.[H]/N=C/c1nc(N2CCCC(C#N)C2)nc(Nc2ccc(N3CCC(CC(=O)O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C25H30N8O3.C2H6/c26-13-17-2-1-9-33(15-17)25-30-20(14-27)22(23(28)36)24(31-25)29-18-3-5-19(6-4-18)32-10-7-16(8-11-32)12-21(34)35;1-2/h3-6,14,16-17,27H,1-2,7-12,15H2,(H2,28,36)(H,34,35)(H,29,30,31);1-2H3/b27-14+;
InChIKeyVSJBBVJEIQETKW-RRIBZKRYSA-N
MW520.64 g/mol
LogP3.77
Rot. Bonds8

About 2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane

2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane (PubChem CID 144539331) has the molecular formula C27H36N8O3 and a molecular weight of 520.64 g/mol. Its IUPAC name is 2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane
PubChem CID144539331
Molecular FormulaC27H36N8O3
Molecular Weight520.64 g/mol
Exact Mass520.29
IUPAC Name2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane
SMILESCC.[H]/N=C/c1nc(N2CCCC(C#N)C2)nc(Nc2ccc(N3CCC(CC(=O)O)CC3)cc2)c1C(N)=O
InChIInChI=1S/C25H30N8O3.C2H6/c26-13-17-2-1-9-33(15-17)25-30-20(14-27)22(23(28)36)24(31-25)29-18-3-5-19(6-4-18)32-10-7-16(8-11-32)12-21(34)35;1-2/h3-6,14,16-17,27H,1-2,7-12,15H2,(H2,28,36)(H,34,35)(H,29,30,31);1-2H3/b27-14+;
InChIKeyVSJBBVJEIQETKW-RRIBZKRYSA-N
XLogP3.77
TPSA172.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-4-[4-[4-(cyanomethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 142449636
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperidin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416769
2-[4-(cyanomethyl)piperidin-1-yl]-4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416760
2-[1-[4-[[2-(3-cyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid
CID 71268946
4-(4-aminoanilino)-2-(azepan-1-yl)-6-methanimidoylpyrimidine-5-carboxamide
CID 89418193
2-(azepan-1-yl)-4-[4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 135220523
4-[4-[4-(2-cyanopropan-2-yl)piperidin-1-yl]anilino]-6-methanimidoyl-2-phenylpyrimidine-5-carboxamide
CID 142449533
hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate
CID 89416796
hydroxymethyl 6-[4-[[2-(azepan-1-yl)-5-carbamoyl-6-methanimidoylpyrimidin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylate;phosphinous acid;dihydrate
CID 160765981
2-(azepan-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]amino]-6-methanimidoylpyrimidine-5-carboxamide
CID 89416797
2-(azepan-1-yl)-4-[4-[2-(2,2-dihydroxyethyl)tetrazol-5-yl]anilino]-6-methanimidoylpyrimidine-5-carboxamide
CID 123359759
4-[[1-[2-[4-(cyanomethyl)piperidin-1-yl]ethyl]piperidin-4-yl]amino]-6-methanimidoyl-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 142449585

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane?
The IUPAC name of 2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane (CID 144539331) is 2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane.
What is the SMILES notation for 2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane?
The canonical SMILES for 2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane is CC.[H]/N=C/c1nc(N2CCCC(C#N)C2)nc(Nc2ccc(N3CCC(CC(=O)O)CC3)cc2)c1C(N)=O.
What is the InChIKey of 2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane?
The InChIKey is VSJBBVJEIQETKW-RRIBZKRYSA-N. The full InChI is InChI=1S/C25H30N8O3.C2H6/c26-13-17-2-1-9-33(15-17)25-30-20(14-27)22(23(28)36)24(31-25)29-18-3-5-19(6-4-18)32-10-7-16(8-11-32)12-21(34)35;1-2/h3-6,14,16-17,27H,1-2,7-12,15H2,(H2,28,36)(H,34,35)(H,29,30,31);1-2H3/b27-14+;.
What are the key properties of 2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane?
2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane has a molecular weight of 520.64 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[5-carbamoyl-2-(3-cyanopiperidin-1-yl)-6-methanimidoylpyrimidin-4-yl]amino]phenyl]piperidin-4-yl]acetic acid;ethane is sourced from PubChem (CID 144539331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).