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'}

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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).