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

C22H29N5O — CID 44591319

IUPAC4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine
SMILESCOCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIInChI=1S/C22H29N5O/c1-28-14-11-24-22-23-10-8-20(26-22)18-5-4-12-27(16-18)13-9-17-15-25-21-7-3-2-6-19(17)21/h2-3,6-8,10,15,18,25H,4-5,9,11-14,16H2,1H3,(H,23,24,26)
InChIKeyNYTBSMRRGSUXPY-UHFFFAOYSA-N
MW379.51 g/mol
LogP3.44
Rot. Bonds8

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

4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine (PubChem CID 44591319) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine
PubChem CID44591319
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine
SMILESCOCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1
InChIInChI=1S/C22H29N5O/c1-28-14-11-24-22-23-10-8-20(26-22)18-5-4-12-27(16-18)13-9-17-15-25-21-7-3-2-6-19(17)21/h2-3,6-8,10,15,18,25H,4-5,9,11-14,16H2,1H3,(H,23,24,26)
InChIKeyNYTBSMRRGSUXPY-UHFFFAOYSA-N
XLogP3.44
TPSA66.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.44
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-(2-methoxyethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine (CID 44591319) is 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine is COCCNc1nccc(C2CCCN(CCc3c[nH]c4ccccc34)C2)n1.
What is the InChIKey of 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine?
The InChIKey is NYTBSMRRGSUXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-28-14-11-24-22-23-10-8-20(26-22)18-5-4-12-27(16-18)13-9-17-15-25-21-7-3-2-6-19(17)21/h2-3,6-8,10,15,18,25H,4-5,9,11-14,16H2,1H3,(H,23,24,26).
What are the key properties of 4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine?
4-[1-[2-(1H-indol-3-yl)ethyl]piperidin-3-yl]-N-(2-methoxyethyl)pyrimidin-2-amine has a molecular weight of 379.51 g/mol, XLogP of 3.44, 8 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-(2-methoxyethyl)pyrimidin-2-amine is sourced from PubChem (CID 44591319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).