1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride

C15H25Cl2N5O — CID 154903346

IUPAC1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCC(Nc2cc(C3CC(N)C3)ncn2)CC1.Cl.Cl
InChIInChI=1S/C15H23N5O.2ClH/c1-10(21)20-4-2-13(3-5-20)19-15-8-14(17-9-18-15)11-6-12(16)7-11;;/h8-9,11-13H,2-7,16H2,1H3,(H,17,18,19);2*1H
InChIKeyJXPAFHHLHSQHKG-UHFFFAOYSA-N
MW362.31 g/mol
LogP1.95
Rot. Bonds3

About 1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride

1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride (PubChem CID 154903346) has the molecular formula C15H25Cl2N5O and a molecular weight of 362.31 g/mol. Its IUPAC name is 1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride
PubChem CID154903346
Molecular FormulaC15H25Cl2N5O
Molecular Weight362.31 g/mol
Exact Mass361.14
IUPAC Name1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCC(Nc2cc(C3CC(N)C3)ncn2)CC1.Cl.Cl
InChIInChI=1S/C15H23N5O.2ClH/c1-10(21)20-4-2-13(3-5-20)19-15-8-14(17-9-18-15)11-6-12(16)7-11;;/h8-9,11-13H,2-7,16H2,1H3,(H,17,18,19);2*1H
InChIKeyJXPAFHHLHSQHKG-UHFFFAOYSA-N
XLogP1.95
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride (CID 154903346) is 1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride is CC(=O)N1CCC(Nc2cc(C3CC(N)C3)ncn2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride?
The InChIKey is JXPAFHHLHSQHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O.2ClH/c1-10(21)20-4-2-13(3-5-20)19-15-8-14(17-9-18-15)11-6-12(16)7-11;;/h8-9,11-13H,2-7,16H2,1H3,(H,17,18,19);2*1H.
What are the key properties of 1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride?
1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride has a molecular weight of 362.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 154903346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).