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

C26H30N6 — CID 68920042

IUPAC5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(-c3c[nH]c4ccccc34)c2)c(NCCCN2CCCCC2)n1
InChIInChI=1S/C26H30N6/c27-26-30-18-23(25(31-26)28-12-7-15-32-13-4-1-5-14-32)20-9-6-8-19(16-20)22-17-29-24-11-3-2-10-21(22)24/h2-3,6,8-11,16-18,29H,1,4-5,7,12-15H2,(H3,27,28,30,31)
InChIKeyPCQXDKZJRYVILK-UHFFFAOYSA-N
MW426.57 g/mol
LogP5.16
Rot. Bonds7

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

5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (PubChem CID 68920042) has the molecular formula C26H30N6 and a molecular weight of 426.57 g/mol. Its IUPAC name is 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
PubChem CID68920042
Molecular FormulaC26H30N6
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC Name5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(-c3c[nH]c4ccccc34)c2)c(NCCCN2CCCCC2)n1
InChIInChI=1S/C26H30N6/c27-26-30-18-23(25(31-26)28-12-7-15-32-13-4-1-5-14-32)20-9-6-8-19(16-20)22-17-29-24-11-3-2-10-21(22)24/h2-3,6,8-11,16-18,29H,1,4-5,7,12-15H2,(H3,27,28,30,31)
InChIKeyPCQXDKZJRYVILK-UHFFFAOYSA-N
XLogP5.16
TPSA82.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine (CID 68920042) is 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is Nc1ncc(-c2cccc(-c3c[nH]c4ccccc34)c2)c(NCCCN2CCCCC2)n1.
What is the InChIKey of 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
The InChIKey is PCQXDKZJRYVILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6/c27-26-30-18-23(25(31-26)28-12-7-15-32-13-4-1-5-14-32)20-9-6-8-19(16-20)22-17-29-24-11-3-2-10-21(22)24/h2-3,6,8-11,16-18,29H,1,4-5,7,12-15H2,(H3,27,28,30,31).
What are the key properties of 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine?
5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine has a molecular weight of 426.57 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1H-indol-3-yl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68920042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).