7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C23H30N6S — CID 156817160

IUPAC7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCSNCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C23H30N6S/c1-2-30-27-12-16-5-3-6-18(9-16)20-14-29(23-21(20)22(24)25-15-26-23)19-10-17(11-19)13-28-7-4-8-28/h3,5-6,9,14-15,17,19,27H,2,4,7-8,10-13H2,1H3,(H2,24,25,26)
InChIKeyHZWUZHJIDJLIGB-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.09
Rot. Bonds8

About 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156817160) has the molecular formula C23H30N6S and a molecular weight of 422.60 g/mol. Its IUPAC name is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156817160
Molecular FormulaC23H30N6S
Molecular Weight422.60 g/mol
Exact Mass422.23
IUPAC Name7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCSNCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C23H30N6S/c1-2-30-27-12-16-5-3-6-18(9-16)20-14-29(23-21(20)22(24)25-15-26-23)19-10-17(11-19)13-28-7-4-8-28/h3,5-6,9,14-15,17,19,27H,2,4,7-8,10-13H2,1H3,(H2,24,25,26)
InChIKeyHZWUZHJIDJLIGB-UHFFFAOYSA-N
XLogP4.09
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 156817160) is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CCSNCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1.
What is the InChIKey of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HZWUZHJIDJLIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6S/c1-2-30-27-12-16-5-3-6-18(9-16)20-14-29(23-21(20)22(24)25-15-26-23)19-10-17(11-19)13-28-7-4-8-28/h3,5-6,9,14-15,17,19,27H,2,4,7-8,10-13H2,1H3,(H2,24,25,26).
What are the key properties of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 422.60 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-[(ethylsulfanylamino)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156817160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).