4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

C24H25ClN6 — CID 56669806

IUPAC4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCc1[nH]c2ccc(Cl)cc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C24H25ClN6/c1-16-23(20-15-17(25)3-8-21(20)27-16)22-9-10-26-24(29-22)28-18-4-6-19(7-5-18)31-13-11-30(2)12-14-31/h3-10,15,27H,11-14H2,1-2H3,(H,26,28,29)
InChIKeyNJHWAIFJPXUVQO-UHFFFAOYSA-N
MW432.96 g/mol
LogP5.08
Rot. Bonds4

About 4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine

4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (PubChem CID 56669806) has the molecular formula C24H25ClN6 and a molecular weight of 432.96 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
PubChem CID56669806
Molecular FormulaC24H25ClN6
Molecular Weight432.96 g/mol
Exact Mass432.18
IUPAC Name4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
SMILESCc1[nH]c2ccc(Cl)cc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIInChI=1S/C24H25ClN6/c1-16-23(20-15-17(25)3-8-21(20)27-16)22-9-10-26-24(29-22)28-18-4-6-19(7-5-18)31-13-11-30(2)12-14-31/h3-10,15,27H,11-14H2,1-2H3,(H,26,28,29)
InChIKeyNJHWAIFJPXUVQO-UHFFFAOYSA-N
XLogP5.08
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.96
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine (CID 56669806) is 4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is Cc1[nH]c2ccc(Cl)cc2c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1.
What is the InChIKey of 4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
The InChIKey is NJHWAIFJPXUVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6/c1-16-23(20-15-17(25)3-8-21(20)27-16)22-9-10-26-24(29-22)28-18-4-6-19(7-5-18)31-13-11-30(2)12-14-31/h3-10,15,27H,11-14H2,1-2H3,(H,26,28,29).
What are the key properties of 4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine?
4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine has a molecular weight of 432.96 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methyl-1H-indol-3-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 56669806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).