6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride

C19H25Cl3N6O — CID 154901836

IUPAC6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride
SMILESCOCc1nc(NCc2nn(C)c3cccc(Cl)c23)cc(C2CC(N)C2)n1.Cl.Cl
InChIInChI=1S/C19H23ClN6O.2ClH/c1-26-16-5-3-4-13(20)19(16)15(25-26)9-22-17-8-14(11-6-12(21)7-11)23-18(24-17)10-27-2;;/h3-5,8,11-12H,6-7,9-10,21H2,1-2H3,(H,22,23,24);2*1H
InChIKeyZLUKQCVVMAFERG-UHFFFAOYSA-N
MW459.81 g/mol
LogP3.82
Rot. Bonds6

About 6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride (PubChem CID 154901836) has the molecular formula C19H25Cl3N6O and a molecular weight of 459.81 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride
PubChem CID154901836
Molecular FormulaC19H25Cl3N6O
Molecular Weight459.81 g/mol
Exact Mass458.12
IUPAC Name6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride
SMILESCOCc1nc(NCc2nn(C)c3cccc(Cl)c23)cc(C2CC(N)C2)n1.Cl.Cl
InChIInChI=1S/C19H23ClN6O.2ClH/c1-26-16-5-3-4-13(20)19(16)15(25-26)9-22-17-8-14(11-6-12(21)7-11)23-18(24-17)10-27-2;;/h3-5,8,11-12H,6-7,9-10,21H2,1-2H3,(H,22,23,24);2*1H
InChIKeyZLUKQCVVMAFERG-UHFFFAOYSA-N
XLogP3.82
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.81
LogP ≤ 53.82
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-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride (CID 154901836) is 6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride is COCc1nc(NCc2nn(C)c3cccc(Cl)c23)cc(C2CC(N)C2)n1.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride?
The InChIKey is ZLUKQCVVMAFERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O.2ClH/c1-26-16-5-3-4-13(20)19(16)15(25-26)9-22-17-8-14(11-6-12(21)7-11)23-18(24-17)10-27-2;;/h3-5,8,11-12H,6-7,9-10,21H2,1-2H3,(H,22,23,24);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride has a molecular weight of 459.81 g/mol, XLogP of 3.82, 6 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-chloro-1-methylindazol-3-yl)methyl]-2-(methoxymethyl)pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154901836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).