4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

C26H23N7OS — CID 68860610

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc(-c2nc(Nc3ccc(Cn4ccnc4C)cc3)nc3[nH]ccc23)s1
InChIInChI=1S/C26H23N7OS/c1-15-23(16(2)34-32-15)21-8-9-22(35-21)24-20-10-11-28-25(20)31-26(30-24)29-19-6-4-18(5-7-19)14-33-13-12-27-17(33)3/h4-13H,14H2,1-3H3,(H2,28,29,30,31)
InChIKeyUYYYBECIYOLGNV-UHFFFAOYSA-N
MW481.59 g/mol
LogP6.26
Rot. Bonds6

About 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 68860610) has the molecular formula C26H23N7OS and a molecular weight of 481.59 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID68860610
Molecular FormulaC26H23N7OS
Molecular Weight481.59 g/mol
Exact Mass481.17
IUPAC Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc(-c2nc(Nc3ccc(Cn4ccnc4C)cc3)nc3[nH]ccc23)s1
InChIInChI=1S/C26H23N7OS/c1-15-23(16(2)34-32-15)21-8-9-22(35-21)24-20-10-11-28-25(20)31-26(30-24)29-19-6-4-18(5-7-19)14-33-13-12-27-17(33)3/h4-13H,14H2,1-3H3,(H2,28,29,30,31)
InChIKeyUYYYBECIYOLGNV-UHFFFAOYSA-N
XLogP6.26
TPSA97.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 68860610) is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is Cc1noc(C)c1-c1ccc(-c2nc(Nc3ccc(Cn4ccnc4C)cc3)nc3[nH]ccc23)s1.
What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is UYYYBECIYOLGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7OS/c1-15-23(16(2)34-32-15)21-8-9-22(35-21)24-20-10-11-28-25(20)31-26(30-24)29-19-6-4-18(5-7-19)14-33-13-12-27-17(33)3/h4-13H,14H2,1-3H3,(H2,28,29,30,31).
What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 481.59 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)thiophen-2-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 68860610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).