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

C25H33N5O2 — CID 127034464

IUPAC7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCOCCOc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C25H33N5O2/c1-2-9-31-10-11-32-21-6-3-5-19(14-21)22-16-30(25-23(22)24(26)27-17-28-25)20-12-18(13-20)15-29-7-4-8-29/h3,5-6,14,16-18,20H,2,4,7-13,15H2,1H3,(H2,26,27,28)
InChIKeyTWOPWUNWGUBFRQ-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.14
Rot. Bonds10

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

7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 127034464) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID127034464
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCOCCOc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1
InChIInChI=1S/C25H33N5O2/c1-2-9-31-10-11-32-21-6-3-5-19(14-21)22-16-30(25-23(22)24(26)27-17-28-25)20-12-18(13-20)15-29-7-4-8-29/h3,5-6,14,16-18,20H,2,4,7-13,15H2,1H3,(H2,26,27,28)
InChIKeyTWOPWUNWGUBFRQ-UHFFFAOYSA-N
XLogP4.14
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 127034464) is 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CCCOCCOc1cccc(-c2cn(C3CC(CN4CCC4)C3)c3ncnc(N)c23)c1.
What is the InChIKey of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is TWOPWUNWGUBFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-2-9-31-10-11-32-21-6-3-5-19(14-21)22-16-30(25-23(22)24(26)27-17-28-25)20-12-18(13-20)15-29-7-4-8-29/h3,5-6,14,16-18,20H,2,4,7-13,15H2,1H3,(H2,26,27,28).
What are the key properties of 7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-(azetidin-1-ylmethyl)cyclobutyl]-5-[3-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 435.57 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 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-(2-propoxyethoxy)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 127034464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).