N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine

C23H40N6O — CID 76647247

IUPACN-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine
SMILESNCCOCC1C(Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1
InChIInChI=1S/C23H40N6O/c24-12-17-30-18-21-20(11-16-29(21)19-8-4-3-5-9-19)26-23-25-13-10-22(27-23)28-14-6-1-2-7-15-28/h10,13,19-21H,1-9,11-12,14-18,24H2,(H,25,26,27)
InChIKeyPQSAVXSAXPHXFW-UHFFFAOYSA-N
MW416.61 g/mol
LogP3.02
Rot. Bonds8

About N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine

N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine (PubChem CID 76647247) has the molecular formula C23H40N6O and a molecular weight of 416.61 g/mol. Its IUPAC name is N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine
PubChem CID76647247
Molecular FormulaC23H40N6O
Molecular Weight416.61 g/mol
Exact Mass416.33
IUPAC NameN-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine
SMILESNCCOCC1C(Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1
InChIInChI=1S/C23H40N6O/c24-12-17-30-18-21-20(11-16-29(21)19-8-4-3-5-9-19)26-23-25-13-10-22(27-23)28-14-6-1-2-7-15-28/h10,13,19-21H,1-9,11-12,14-18,24H2,(H,25,26,27)
InChIKeyPQSAVXSAXPHXFW-UHFFFAOYSA-N
XLogP3.02
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine?
The IUPAC name of N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine (CID 76647247) is N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine is NCCOCC1C(Nc2nccc(N3CCCCCC3)n2)CCN1C1CCCCC1.
What is the InChIKey of N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine?
The InChIKey is PQSAVXSAXPHXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6O/c24-12-17-30-18-21-20(11-16-29(21)19-8-4-3-5-9-19)26-23-25-13-10-22(27-23)28-14-6-1-2-7-15-28/h10,13,19-21H,1-9,11-12,14-18,24H2,(H,25,26,27).
What are the key properties of N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine?
N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine has a molecular weight of 416.61 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethoxymethyl)-1-cyclohexylpyrrolidin-3-yl]-4-(azepan-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 76647247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).