N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H21N5OS — CID 139502821

IUPACN-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(SCC2CC(N(C)c3ncnc4[nH]ccc34)C2)cn1
InChIInChI=1S/C18H21N5OS/c1-23(18-15-5-6-19-17(15)21-11-22-18)13-7-12(8-13)10-25-14-3-4-16(24-2)20-9-14/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,19,21,22)
InChIKeyLUIVPHPUPIZNSD-UHFFFAOYSA-N
MW355.47 g/mol
LogP3.37
Rot. Bonds6

About N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139502821) has the molecular formula C18H21N5OS and a molecular weight of 355.47 g/mol. Its IUPAC name is N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139502821
Molecular FormulaC18H21N5OS
Molecular Weight355.47 g/mol
Exact Mass355.15
IUPAC NameN-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(SCC2CC(N(C)c3ncnc4[nH]ccc34)C2)cn1
InChIInChI=1S/C18H21N5OS/c1-23(18-15-5-6-19-17(15)21-11-22-18)13-7-12(8-13)10-25-14-3-4-16(24-2)20-9-14/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,19,21,22)
InChIKeyLUIVPHPUPIZNSD-UHFFFAOYSA-N
XLogP3.37
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502658
N-[3-[(2-ethoxy-4-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502664
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868867
N-[(3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160618729
N-(2-methoxyethyl)-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118869013
N-cyclobutyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868782
N-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methyl]cyclopropanesulfonamide
CID 118868734
N-[3-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-ylsulfanylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502492
5-methoxy-N-methyl-1,1-dioxo-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)spiro[2H-thieno[2,3-c]pyridine-3,3'-cyclobutane]-1'-amine
CID 153102590
N-methyl-N-(4-propan-2-ylcyclohexyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 68679684
N-butyl-N-methyl-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methanesulfonamide
CID 118868847

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 139502821) is N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(SCC2CC(N(C)c3ncnc4[nH]ccc34)C2)cn1.
What is the InChIKey of N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LUIVPHPUPIZNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS/c1-23(18-15-5-6-19-17(15)21-11-22-18)13-7-12(8-13)10-25-14-3-4-16(24-2)20-9-14/h3-6,9,11-13H,7-8,10H2,1-2H3,(H,19,21,22).
What are the key properties of N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 355.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139502821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).