N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

C20H31N7 — CID 72890587

IUPACN-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine
SMILESCc1cc(N2CCC(NCCCc3ncc[nH]3)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C20H31N7/c1-16-15-19(25-20(24-16)27-11-2-3-12-27)26-13-6-17(7-14-26)21-8-4-5-18-22-9-10-23-18/h9-10,15,17,21H,2-8,11-14H2,1H3,(H,22,23)
InChIKeyFYOXGYYQLLCYJS-UHFFFAOYSA-N
MW369.52 g/mol
LogP2.30
Rot. Bonds7

About N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine

N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine (PubChem CID 72890587) has the molecular formula C20H31N7 and a molecular weight of 369.52 g/mol. Its IUPAC name is N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine
PubChem CID72890587
Molecular FormulaC20H31N7
Molecular Weight369.52 g/mol
Exact Mass369.26
IUPAC NameN-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine
SMILESCc1cc(N2CCC(NCCCc3ncc[nH]3)CC2)nc(N2CCCC2)n1
InChIInChI=1S/C20H31N7/c1-16-15-19(25-20(24-16)27-11-2-3-12-27)26-13-6-17(7-14-26)21-8-4-5-18-22-9-10-23-18/h9-10,15,17,21H,2-8,11-14H2,1H3,(H,22,23)
InChIKeyFYOXGYYQLLCYJS-UHFFFAOYSA-N
XLogP2.30
TPSA72.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.52
LogP ≤ 52.30
H-Bond Donors ≤ 52
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 N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine (CID 72890587) is N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine is Cc1cc(N2CCC(NCCCc3ncc[nH]3)CC2)nc(N2CCCC2)n1.
What is the InChIKey of N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine?
The InChIKey is FYOXGYYQLLCYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7/c1-16-15-19(25-20(24-16)27-11-2-3-12-27)26-13-6-17(7-14-26)21-8-4-5-18-22-9-10-23-18/h9-10,15,17,21H,2-8,11-14H2,1H3,(H,22,23).
What are the key properties of N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine?
N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine has a molecular weight of 369.52 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-imidazol-2-yl)propyl]-1-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 72890587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).