6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride

C17H23Cl2N7O — CID 154902019

IUPAC6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride
SMILESCOCc1nc(NCc2cnn3cccnc23)cc(C2CC(N)C2)n1.Cl.Cl
InChIInChI=1S/C17H21N7O.2ClH/c1-25-10-16-22-14(11-5-13(18)6-11)7-15(23-16)20-8-12-9-21-24-4-2-3-19-17(12)24;;/h2-4,7,9,11,13H,5-6,8,10,18H2,1H3,(H,20,22,23);2*1H
InChIKeyZKRJOYYLKLRNFJ-UHFFFAOYSA-N
MW412.33 g/mol
LogP2.33
Rot. Bonds6

About 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride (PubChem CID 154902019) has the molecular formula C17H23Cl2N7O and a molecular weight of 412.33 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride
PubChem CID154902019
Molecular FormulaC17H23Cl2N7O
Molecular Weight412.33 g/mol
Exact Mass411.13
IUPAC Name6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride
SMILESCOCc1nc(NCc2cnn3cccnc23)cc(C2CC(N)C2)n1.Cl.Cl
InChIInChI=1S/C17H21N7O.2ClH/c1-25-10-16-22-14(11-5-13(18)6-11)7-15(23-16)20-8-12-9-21-24-4-2-3-19-17(12)24;;/h2-4,7,9,11,13H,5-6,8,10,18H2,1H3,(H,20,22,23);2*1H
InChIKeyZKRJOYYLKLRNFJ-UHFFFAOYSA-N
XLogP2.33
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride (CID 154902019) is 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride is COCc1nc(NCc2cnn3cccnc23)cc(C2CC(N)C2)n1.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride?
The InChIKey is ZKRJOYYLKLRNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O.2ClH/c1-25-10-16-22-14(11-5-13(18)6-11)7-15(23-16)20-8-12-9-21-24-4-2-3-19-17(12)24;;/h2-4,7,9,11,13H,5-6,8,10,18H2,1H3,(H,20,22,23);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride has a molecular weight of 412.33 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-2-(methoxymethyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154902019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).