6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride

C19H29Cl2N7 — CID 154902279

IUPAC6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride
SMILESCc1cc(C)nc(CNc2cc(C3CC(N)C3)nc(N3CCCC3)n2)n1.Cl.Cl
InChIInChI=1S/C19H27N7.2ClH/c1-12-7-13(2)23-18(22-12)11-21-17-10-16(14-8-15(20)9-14)24-19(25-17)26-5-3-4-6-26;;/h7,10,14-15H,3-6,8-9,11,20H2,1-2H3,(H,21,24,25);2*1H
InChIKeyOTDDBIHVGPVWGH-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.14
Rot. Bonds5

About 6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride (PubChem CID 154902279) has the molecular formula C19H29Cl2N7 and a molecular weight of 426.40 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride
PubChem CID154902279
Molecular FormulaC19H29Cl2N7
Molecular Weight426.40 g/mol
Exact Mass425.19
IUPAC Name6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride
SMILESCc1cc(C)nc(CNc2cc(C3CC(N)C3)nc(N3CCCC3)n2)n1.Cl.Cl
InChIInChI=1S/C19H27N7.2ClH/c1-12-7-13(2)23-18(22-12)11-21-17-10-16(14-8-15(20)9-14)24-19(25-17)26-5-3-4-6-26;;/h7,10,14-15H,3-6,8-9,11,20H2,1-2H3,(H,21,24,25);2*1H
InChIKeyOTDDBIHVGPVWGH-UHFFFAOYSA-N
XLogP3.14
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride (CID 154902279) is 6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride is Cc1cc(C)nc(CNc2cc(C3CC(N)C3)nc(N3CCCC3)n2)n1.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride?
The InChIKey is OTDDBIHVGPVWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N7.2ClH/c1-12-7-13(2)23-18(22-12)11-21-17-10-16(14-8-15(20)9-14)24-19(25-17)26-5-3-4-6-26;;/h7,10,14-15H,3-6,8-9,11,20H2,1-2H3,(H,21,24,25);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride has a molecular weight of 426.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-pyrrolidin-1-ylpyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154902279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).