5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine

C26H31N7 — CID 68914806

IUPAC5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCN1CCN(CCCNc2nc(N)ncc2-c2cccc(-c3cc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C26H31N7/c1-32-12-14-33(15-13-32)11-5-10-28-25-22(18-29-26(27)31-25)19-7-4-8-20(16-19)24-17-21-6-2-3-9-23(21)30-24/h2-4,6-9,16-18,30H,5,10-15H2,1H3,(H3,27,28,29,31)
InChIKeyBNAWKKWMPXZTEC-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.92
Rot. Bonds7

About 5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine

5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 68914806) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
PubChem CID68914806
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine
SMILESCN1CCN(CCCNc2nc(N)ncc2-c2cccc(-c3cc4ccccc4[nH]3)c2)CC1
InChIInChI=1S/C26H31N7/c1-32-12-14-33(15-13-32)11-5-10-28-25-22(18-29-26(27)31-25)19-7-4-8-20(16-19)24-17-21-6-2-3-9-23(21)30-24/h2-4,6-9,16-18,30H,5,10-15H2,1H3,(H3,27,28,29,31)
InChIKeyBNAWKKWMPXZTEC-UHFFFAOYSA-N
XLogP3.92
TPSA86.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine (CID 68914806) is 5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine is CN1CCN(CCCNc2nc(N)ncc2-c2cccc(-c3cc4ccccc4[nH]3)c2)CC1.
What is the InChIKey of 5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
The InChIKey is BNAWKKWMPXZTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7/c1-32-12-14-33(15-13-32)11-5-10-28-25-22(18-29-26(27)31-25)19-7-4-8-20(16-19)24-17-21-6-2-3-9-23(21)30-24/h2-4,6-9,16-18,30H,5,10-15H2,1H3,(H3,27,28,29,31).
What are the key properties of 5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine?
5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 441.58 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-indol-2-yl)phenyl]-4-N-[3-(4-methylpiperazin-1-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68914806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).