N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine

C20H24N8OS — CID 166841977

IUPACN-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine
SMILES[H]/N=C/c1ccc(-c2cnn(C)c2)cc1Nc1cc(N2CCN(S(C)=O)CC2)ncn1
InChIInChI=1S/C20H24N8OS/c1-26-13-17(12-24-26)15-3-4-16(11-21)18(9-15)25-19-10-20(23-14-22-19)27-5-7-28(8-6-27)30(2)29/h3-4,9-14,21H,5-8H2,1-2H3,(H,22,23,25)/b21-11+
InChIKeySHZKUPQAELBVLH-SRZZPIQSSA-N
MW424.53 g/mol
LogP2.03
Rot. Bonds6

About N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine

N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 166841977) has the molecular formula C20H24N8OS and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID166841977
Molecular FormulaC20H24N8OS
Molecular Weight424.53 g/mol
Exact Mass424.18
IUPAC NameN-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine
SMILES[H]/N=C/c1ccc(-c2cnn(C)c2)cc1Nc1cc(N2CCN(S(C)=O)CC2)ncn1
InChIInChI=1S/C20H24N8OS/c1-26-13-17(12-24-26)15-3-4-16(11-21)18(9-15)25-19-10-20(23-14-22-19)27-5-7-28(8-6-27)30(2)29/h3-4,9-14,21H,5-8H2,1-2H3,(H,22,23,25)/b21-11+
InChIKeySHZKUPQAELBVLH-SRZZPIQSSA-N
XLogP2.03
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(2-methanimidoyl-5-spiro[2.2]pentan-2-ylanilino)pyrimidin-4-yl]-5-azaspiro[2.4]heptan-7-ol
CID 142556823
2-[1-[6-[2-methanimidoyl-5-[(2R)-spiro[2.2]pentan-2-yl]anilino]pyrimidin-4-yl]-4-methylpyrrolidin-3-yl]propan-2-ol
CID 174046983
1-[6-[4-methanimidoyl-3-[(1-methylimidazol-4-yl)amino]phenyl]-2-pyridinyl]ethanone
CID 145002617
4-[6-(2-methylanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858270
N-(2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968422
6-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)pyrimidin-4-amine
CID 99968435
2-hydroxy-5-methanimidoyl-4-[(1-methylpyrazol-4-yl)amino]benzonitrile
CID 164587103
N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)-3-pyridinyl]-6-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyridine-3-sulfonamide
CID 146639529
[4-fluoro-1-[6-[3-(1-methylpyrazol-4-yl)benzenecarboximidoyl]pyrimidin-4-yl]piperidin-4-yl]methanol
CID 123236169
2-N-methoxy-1-N-methyl-4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 166844202
4-(1-methylpyrazol-4-yl)-6-piperidin-1-ylpyrimidine
CID 39741292
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317

Frequently Asked Questions

What is the IUPAC name of N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine (CID 166841977) is N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine is [H]/N=C/c1ccc(-c2cnn(C)c2)cc1Nc1cc(N2CCN(S(C)=O)CC2)ncn1.
What is the InChIKey of N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is SHZKUPQAELBVLH-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H24N8OS/c1-26-13-17(12-24-26)15-3-4-16(11-21)18(9-15)25-19-10-20(23-14-22-19)27-5-7-28(8-6-27)30(2)29/h3-4,9-14,21H,5-8H2,1-2H3,(H,22,23,25)/b21-11+.
What are the key properties of N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine?
N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 424.53 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methanimidoyl-5-(1-methylpyrazol-4-yl)phenyl]-6-(4-methylsulfinylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 166841977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).