N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H25N7S — CID 139502658

IUPACN-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CSc2cnc(N3CCCC3)nc2)C1
InChIInChI=1S/C20H25N7S/c1-26(19-17-4-5-21-18(17)24-13-25-19)15-8-14(9-15)12-28-16-10-22-20(23-11-16)27-6-2-3-7-27/h4-5,10-11,13-15H,2-3,6-9,12H2,1H3,(H,21,24,25)
InChIKeyWPYJRGGGDUSPEM-UHFFFAOYSA-N
MW395.54 g/mol
LogP3.36
Rot. Bonds6

About N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 139502658) has the molecular formula C20H25N7S and a molecular weight of 395.54 g/mol. Its IUPAC name is N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID139502658
Molecular FormulaC20H25N7S
Molecular Weight395.54 g/mol
Exact Mass395.19
IUPAC NameN-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CSc2cnc(N3CCCC3)nc2)C1
InChIInChI=1S/C20H25N7S/c1-26(19-17-4-5-21-18(17)24-13-25-19)15-8-14(9-15)12-28-16-10-22-20(23-11-16)27-6-2-3-7-27/h4-5,10-11,13-15H,2-3,6-9,12H2,1H3,(H,21,24,25)
InChIKeyWPYJRGGGDUSPEM-UHFFFAOYSA-N
XLogP3.36
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[3-[(6-methoxy-3-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502821
N-[3-[(2-ethoxy-4-pyridinyl)sulfanylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 139502664
cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfanyl]azetidin-1-yl]methanone
CID 139502441
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
1-N-methyl-1-N-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclobutane-1,3-diamine;phosphoric acid
CID 166437336
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-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
cyclopropyl-[3-[[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl]methylsulfinyl]azetidin-1-yl]methanone
CID 139502440
N-methyl-N-[3-(1,3-oxazinan-3-ylsulfonylmethyl)cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 149219841
N-[3-(4-fluorobutylsulfonylmethyl)cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118868867
N-[3-[(4,4-difluoropiperidin-1-yl)sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 78320045

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 139502658) is N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CSc2cnc(N3CCCC3)nc2)C1.
What is the InChIKey of N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WPYJRGGGDUSPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7S/c1-26(19-17-4-5-21-18(17)24-13-25-19)15-8-14(9-15)12-28-16-10-22-20(23-11-16)27-6-2-3-7-27/h4-5,10-11,13-15H,2-3,6-9,12H2,1H3,(H,21,24,25).
What are the key properties of N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 395.54 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[(2-pyrrolidin-1-ylpyrimidin-5-yl)sulfanylmethyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 139502658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).