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

C23H29N5S — CID 156816520

IUPAC7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCSCCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C23H29N5S/c1-29-9-6-16-4-2-5-18(10-16)20-14-28(23-21(20)22(24)25-15-26-23)19-11-17(12-19)13-27-7-3-8-27/h2,4-5,10,14-15,17,19H,3,6-9,11-13H2,1H3,(H2,24,25,26)
InChIKeyRTTVLALLTSZMSM-UHFFFAOYSA-N
MW407.59 g/mol
LogP4.24
Rot. Bonds7

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

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156816520) has the molecular formula C23H29N5S and a molecular weight of 407.59 g/mol. Its IUPAC name is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156816520
Molecular FormulaC23H29N5S
Molecular Weight407.59 g/mol
Exact Mass407.21
IUPAC Name7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCSCCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C23H29N5S/c1-29-9-6-16-4-2-5-18(10-16)20-14-28(23-21(20)22(24)25-15-26-23)19-11-17(12-19)13-27-7-3-8-27/h2,4-5,10,14-15,17,19H,3,6-9,11-13H2,1H3,(H2,24,25,26)
InChIKeyRTTVLALLTSZMSM-UHFFFAOYSA-N
XLogP4.24
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 156816520) is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CSCCc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1.
What is the InChIKey of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is RTTVLALLTSZMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5S/c1-29-9-6-16-4-2-5-18(10-16)20-14-28(23-21(20)22(24)25-15-26-23)19-11-17(12-19)13-27-7-3-8-27/h2,4-5,10,14-15,17,19H,3,6-9,11-13H2,1H3,(H2,24,25,26).
What are the key properties of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 407.59 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-methylsulfanylethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156816520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).