4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid

C20H21N7O2 — CID 123663680

IUPAC4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid
SMILESC/N=C(/CC(N)=Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1)C(=O)O
InChIInChI=1S/C20H21N7O2/c1-23-16(19(28)29)11-18(22)26-20-24-7-6-15(25-20)13-4-5-17(14(10-13)12-21)27-8-2-3-9-27/h4-7,10H,2-3,8-9,11H2,1H3,(H,28,29)(H2,22,24,25,26)/b23-16-
InChIKeyZMQWTOHUWROSAK-KQWNVCNZSA-N
MW391.44 g/mol
LogP2.15
Rot. Bonds6

About 4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid

4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid (PubChem CID 123663680) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid
PubChem CID123663680
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid
SMILESC/N=C(/CC(N)=Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1)C(=O)O
InChIInChI=1S/C20H21N7O2/c1-23-16(19(28)29)11-18(22)26-20-24-7-6-15(25-20)13-4-5-17(14(10-13)12-21)27-8-2-3-9-27/h4-7,10H,2-3,8-9,11H2,1H3,(H,28,29)(H2,22,24,25,26)/b23-16-
InChIKeyZMQWTOHUWROSAK-KQWNVCNZSA-N
XLogP2.15
TPSA140.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid?
The IUPAC name of 4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid (CID 123663680) is 4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid.
What is the SMILES notation for 4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid?
The canonical SMILES for 4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid is C/N=C(/CC(N)=Nc1nccc(-c2ccc(N3CCCC3)c(C#N)c2)n1)C(=O)O.
What is the InChIKey of 4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid?
The InChIKey is ZMQWTOHUWROSAK-KQWNVCNZSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-23-16(19(28)29)11-18(22)26-20-24-7-6-15(25-20)13-4-5-17(14(10-13)12-21)27-8-2-3-9-27/h4-7,10H,2-3,8-9,11H2,1H3,(H,28,29)(H2,22,24,25,26)/b23-16-.
What are the key properties of 4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid?
4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid has a molecular weight of 391.44 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]imino-2-methyliminobutanoic acid is sourced from PubChem (CID 123663680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).