N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride

C16H29Cl2N5O3S — CID 154902260

IUPACN-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride
SMILESCOCc1nc(C2CC(N)C2)cc(N2CCC(NS(C)(=O)=O)CC2)n1.Cl.Cl
InChIInChI=1S/C16H27N5O3S.2ClH/c1-24-10-15-18-14(11-7-12(17)8-11)9-16(19-15)21-5-3-13(4-6-21)20-25(2,22)23;;/h9,11-13,20H,3-8,10,17H2,1-2H3;2*1H
InChIKeyWBCPUXNMIPHWOU-UHFFFAOYSA-N
MW442.41 g/mol
LogP1.19
Rot. Bonds6

About N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride

N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride (PubChem CID 154902260) has the molecular formula C16H29Cl2N5O3S and a molecular weight of 442.41 g/mol. Its IUPAC name is N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride.

Molecular Properties

Compound NameN-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride
PubChem CID154902260
Molecular FormulaC16H29Cl2N5O3S
Molecular Weight442.41 g/mol
Exact Mass441.14
IUPAC NameN-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride
SMILESCOCc1nc(C2CC(N)C2)cc(N2CCC(NS(C)(=O)=O)CC2)n1.Cl.Cl
InChIInChI=1S/C16H27N5O3S.2ClH/c1-24-10-15-18-14(11-7-12(17)8-11)9-16(19-15)21-5-3-13(4-6-21)20-25(2,22)23;;/h9,11-13,20H,3-8,10,17H2,1-2H3;2*1H
InChIKeyWBCPUXNMIPHWOU-UHFFFAOYSA-N
XLogP1.19
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide;dihydrochloride
CID 154902331
3-[2-(methoxymethyl)-6-[4-(methylsulfanylmethyl)piperidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
CID 154902827
3-[2-(methoxymethyl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
CID 154902523
3-[2-(methoxymethyl)-6-(4-pyridin-4-ylpiperidin-1-yl)pyrimidin-4-yl]cyclobutan-1-amine
CID 91782421
3-[2-(methoxymethyl)-6-(4-thiomorpholin-4-ylpiperidin-1-yl)pyrimidin-4-yl]cyclobutan-1-amine
CID 91766574
3-[2-(methoxymethyl)-6-(6-oxa-9-azaspiro[4.5]decan-9-yl)pyrimidin-4-yl]cyclobutan-1-amine;dihydrochloride
CID 154903312
3-[2-(methoxymethyl)-6-[3-(1,3-thiazol-2-yl)azetidin-1-yl]pyrimidin-4-yl]cyclobutan-1-amine
CID 91768169
N-cyclopropyl-1-[2-(methoxymethyl)-6-methylpyrimidin-4-yl]piperidin-4-amine
CID 133381181
N-[1-(2-amino-6-propan-2-yloxypyrimidin-4-yl)piperidin-4-yl]methanesulfonamide
CID 50982057
3-[2-[[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]amino]ethyl]-1,3-oxazinan-2-one;dihydrochloride
CID 154902261
1-[4-[6-(3-aminocyclobutyl)-2-cyclopropylpyrimidin-4-yl]-1,4-diazepan-1-yl]-2-methoxyethanone;dihydrochloride
CID 154901743
4-(3-aminocyclobutyl)-6-(4-methylsulfonyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 91798018

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride?
The IUPAC name of N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride (CID 154902260) is N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride.
What is the SMILES notation for N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride?
The canonical SMILES for N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride is COCc1nc(C2CC(N)C2)cc(N2CCC(NS(C)(=O)=O)CC2)n1.Cl.Cl.
What is the InChIKey of N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride?
The InChIKey is WBCPUXNMIPHWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S.2ClH/c1-24-10-15-18-14(11-7-12(17)8-11)9-16(19-15)21-5-3-13(4-6-21)20-25(2,22)23;;/h9,11-13,20H,3-8,10,17H2,1-2H3;2*1H.
What are the key properties of N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride?
N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride has a molecular weight of 442.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(3-aminocyclobutyl)-2-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]methanesulfonamide;dihydrochloride is sourced from PubChem (CID 154902260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).