methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

C18H24N6O3 — CID 91774340

IUPACmethyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOCc1nc(C2CC(N)C2)cc(N2CCc3[nH]nc(C(=O)OC)c3C2)n1
InChIInChI=1S/C18H24N6O3/c1-26-9-15-20-14(10-5-11(19)6-10)7-16(21-15)24-4-3-13-12(8-24)17(23-22-13)18(25)27-2/h7,10-11H,3-6,8-9,19H2,1-2H3,(H,22,23)
InChIKeyWESSIMKKLWTLFW-UHFFFAOYSA-N
MW372.43 g/mol
LogP0.90
Rot. Bonds5

About methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate

methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 91774340) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
PubChem CID91774340
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC Namemethyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate
SMILESCOCc1nc(C2CC(N)C2)cc(N2CCc3[nH]nc(C(=O)OC)c3C2)n1
InChIInChI=1S/C18H24N6O3/c1-26-9-15-20-14(10-5-11(19)6-10)7-16(21-15)24-4-3-13-12(8-24)17(23-22-13)18(25)27-2/h7,10-11H,3-6,8-9,19H2,1-2H3,(H,22,23)
InChIKeyWESSIMKKLWTLFW-UHFFFAOYSA-N
XLogP0.90
TPSA119.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate (CID 91774340) is methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is COCc1nc(C2CC(N)C2)cc(N2CCc3[nH]nc(C(=O)OC)c3C2)n1.
What is the InChIKey of methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
The InChIKey is WESSIMKKLWTLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-26-9-15-20-14(10-5-11(19)6-10)7-16(21-15)24-4-3-13-12(8-24)17(23-22-13)18(25)27-2/h7,10-11H,3-6,8-9,19H2,1-2H3,(H,22,23).
What are the key properties of methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate?
methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 372.43 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 91774340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).