4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C26H29IN6O — CID 89322118

IUPAC4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(CI)c2[nH]ccc12
InChIInChI=1S/C26H29IN6O/c1-18-17-29-26(30-20-5-7-21(8-6-20)34-15-14-33-12-2-3-13-33)32-25(18)31-23-9-4-19(16-27)24-22(23)10-11-28-24/h4-11,17,28H,2-3,12-16H2,1H3,(H2,29,30,31,32)
InChIKeyJEQXLNVOMBVUBV-UHFFFAOYSA-N
MW568.46 g/mol
LogP6.16
Rot. Bonds9

About 4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 89322118) has the molecular formula C26H29IN6O and a molecular weight of 568.46 g/mol. Its IUPAC name is 4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID89322118
Molecular FormulaC26H29IN6O
Molecular Weight568.46 g/mol
Exact Mass568.14
IUPAC Name4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(CI)c2[nH]ccc12
InChIInChI=1S/C26H29IN6O/c1-18-17-29-26(30-20-5-7-21(8-6-20)34-15-14-33-12-2-3-13-33)32-25(18)31-23-9-4-19(16-27)24-22(23)10-11-28-24/h4-11,17,28H,2-3,12-16H2,1H3,(H2,29,30,31,32)
InChIKeyJEQXLNVOMBVUBV-UHFFFAOYSA-N
XLogP6.16
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.46
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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

Frequently Asked Questions

What is the IUPAC name of 4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 89322118) is 4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(CI)c2[nH]ccc12.
What is the InChIKey of 4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JEQXLNVOMBVUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29IN6O/c1-18-17-29-26(30-20-5-7-21(8-6-20)34-15-14-33-12-2-3-13-33)32-25(18)31-23-9-4-19(16-27)24-22(23)10-11-28-24/h4-11,17,28H,2-3,12-16H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?
4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 568.46 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[7-(iodomethyl)-1H-indol-4-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 89322118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).