7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine

C25H24N6 — CID 130349063

IUPAC7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1=C2C=CC(c3cn(C4CCC4)c4ncnc(N)c34)=CC2N=C(c2ccccc2)N1
InChIInChI=1S/C25H24N6/c1-15-19-11-10-17(12-21(19)30-24(29-15)16-6-3-2-4-7-16)20-13-31(18-8-5-9-18)25-22(20)23(26)27-14-28-25/h2-4,6-7,10-14,18,21H,5,8-9H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyPQETYOYWNZYRMM-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.38
Rot. Bonds3

About 7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine

7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 130349063) has the molecular formula C25H24N6 and a molecular weight of 408.51 g/mol. Its IUPAC name is 7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID130349063
Molecular FormulaC25H24N6
Molecular Weight408.51 g/mol
Exact Mass408.21
IUPAC Name7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC1=C2C=CC(c3cn(C4CCC4)c4ncnc(N)c34)=CC2N=C(c2ccccc2)N1
InChIInChI=1S/C25H24N6/c1-15-19-11-10-17(12-21(19)30-24(29-15)16-6-3-2-4-7-16)20-13-31(18-8-5-9-18)25-22(20)23(26)27-14-28-25/h2-4,6-7,10-14,18,21H,5,8-9H2,1H3,(H,29,30)(H2,26,27,28)
InChIKeyPQETYOYWNZYRMM-UHFFFAOYSA-N
XLogP4.38
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 130349063) is 7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine is CC1=C2C=CC(c3cn(C4CCC4)c4ncnc(N)c34)=CC2N=C(c2ccccc2)N1.
What is the InChIKey of 7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is PQETYOYWNZYRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6/c1-15-19-11-10-17(12-21(19)30-24(29-15)16-6-3-2-4-7-16)20-13-31(18-8-5-9-18)25-22(20)23(26)27-14-28-25/h2-4,6-7,10-14,18,21H,5,8-9H2,1H3,(H,29,30)(H2,26,27,28).
What are the key properties of 7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine?
7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 408.51 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclobutyl-5-(4-methyl-2-phenyl-3,8a-dihydroquinazolin-7-yl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 130349063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).