4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine

C23H31N5O — CID 44591318

IUPAC4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine
SMILESCOCCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIInChI=1S/C23H31N5O/c1-29-15-5-11-24-23-25-12-9-21(27-23)19-6-4-13-28(17-19)14-10-18-16-26-22-8-3-2-7-20(18)22/h2-3,7-9,12,16,19,26H,4-6,10-11,13-15,17H2,1H3,(H,24,25,27)
InChIKeyFLDQILOFRRMABS-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.83
Rot. Bonds9

About 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine

4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine (PubChem CID 44591318) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine
PubChem CID44591318
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine
SMILESCOCCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIInChI=1S/C23H31N5O/c1-29-15-5-11-24-23-25-12-9-21(27-23)19-6-4-13-28(17-19)14-10-18-16-26-22-8-3-2-7-20(18)22/h2-3,7-9,12,16,19,26H,4-6,10-11,13-15,17H2,1H3,(H,24,25,27)
InChIKeyFLDQILOFRRMABS-UHFFFAOYSA-N
XLogP3.83
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.83
H-Bond Donors ≤ 52
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 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine (CID 44591318) is 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine is COCCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1.
What is the InChIKey of 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine?
The InChIKey is FLDQILOFRRMABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-29-15-5-11-24-23-25-12-9-21(27-23)19-6-4-13-28(17-19)14-10-18-16-26-22-8-3-2-7-20(18)22/h2-3,7-9,12,16,19,26H,4-6,10-11,13-15,17H2,1H3,(H,24,25,27).
What are the key properties of 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine?
4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine has a molecular weight of 393.54 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(3-methoxypropyl)pyrimidin-2-amine is sourced from PubChem (CID 44591318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).