4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine

C23H28N8 — CID 175757569

IUPAC4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine
SMILESCC1=CNC(Nc2ccc(N3CCN(C)CC3)cc2)=NC1(N)c1ccc2[nH]ncc2c1
InChIInChI=1S/C23H28N8/c1-16-14-25-22(28-23(16,24)18-3-8-21-17(13-18)15-26-29-21)27-19-4-6-20(7-5-19)31-11-9-30(2)10-12-31/h3-8,13-15H,9-12,24H2,1-2H3,(H,26,29)(H2,25,27,28)
InChIKeyCOZOKWIVJUWAKZ-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.40
Rot. Bonds3

About 4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine

4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine (PubChem CID 175757569) has the molecular formula C23H28N8 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine
PubChem CID175757569
Molecular FormulaC23H28N8
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine
SMILESCC1=CNC(Nc2ccc(N3CCN(C)CC3)cc2)=NC1(N)c1ccc2[nH]ncc2c1
InChIInChI=1S/C23H28N8/c1-16-14-25-22(28-23(16,24)18-3-8-21-17(13-18)15-26-29-21)27-19-4-6-20(7-5-19)31-11-9-30(2)10-12-31/h3-8,13-15H,9-12,24H2,1-2H3,(H,26,29)(H2,25,27,28)
InChIKeyCOZOKWIVJUWAKZ-UHFFFAOYSA-N
XLogP2.40
TPSA97.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 156704704
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
5-[4-amino-5-methyl-2-[[6-(2-methyldiazetidin-1-yl)-3-pyridinyl]amino]-1H-pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 175757944
4-N-(1H-indazol-6-yl)-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidine-2,4-diamine
CID 156704692
9-(1H-indazol-6-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]purin-2-amine
CID 67408968
N-(1H-indazol-5-yl)-2-[3-(4-methylpiperazin-1-yl)phenyl]quinazolin-4-amine
CID 67135306
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112868556
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 112870952
2-methyl-6-(4-methylpiperazin-1-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-4-amine
CID 112870787
N-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-yl-1H-pyrazolo[4,5-d]pyrimidin-7-amine
CID 71138076
N-(4-methylphenyl)-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 30859379
N-(1-methylpyrrolidin-3-yl)-1H-indazol-5-amine
CID 62976152

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine (CID 175757569) is 4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine is CC1=CNC(Nc2ccc(N3CCN(C)CC3)cc2)=NC1(N)c1ccc2[nH]ncc2c1.
What is the InChIKey of 4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine?
The InChIKey is COZOKWIVJUWAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8/c1-16-14-25-22(28-23(16,24)18-3-8-21-17(13-18)15-26-29-21)27-19-4-6-20(7-5-19)31-11-9-30(2)10-12-31/h3-8,13-15H,9-12,24H2,1-2H3,(H,26,29)(H2,25,27,28).
What are the key properties of 4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine?
4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine has a molecular weight of 416.53 g/mol, XLogP of 2.40, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indazol-5-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 175757569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).