5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C30H35N5O2 — CID 155529680

About 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine

5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155529680) has the molecular formula C30H35N5O2 and a molecular weight of 497.64 g/mol. Its IUPAC name is 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155529680
• Molecular Formula: C30H35N5O2
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.28
• IUPAC Name: 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CC(C)(C)c1ccc(COc2ccc(-c3cn([C@H]4CCN(C[C@@H]5CO5)C4)c4ncnc(N)c34)cc2)cc1
• InChI: InChI=1S/C30H35N5O2/c1-30(2,3)22-8-4-20(5-9-22)17-36-24-10-6-21(7-11-24)26-16-35(29-27(26)28(31)32-19-33-29)23-12-13-34(14-23)15-25-18-37-25/h4-11,16,19,23,25H,12-15,17-18H2,1-3H3,(H2,31,32,33)/t23-,25+/m0/s1
• InChIKey: ZNKXGWVGIXKQRW-UKILVPOCSA-N
• XLogP: 5.20
• TPSA: 81.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155529680) is 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)(C)c1ccc(COc2ccc(-c3cn([C@H]4CCN(C[C@@H]5CO5)C4)c4ncnc(N)c34)cc2)cc1.

What is the InChIKey of 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is ZNKXGWVGIXKQRW-UKILVPOCSA-N. The full InChI is InChI=1S/C30H35N5O2/c1-30(2,3)22-8-4-20(5-9-22)17-36-24-10-6-21(7-11-24)26-16-35(29-27(26)28(31)32-19-33-29)23-12-13-34(14-23)15-25-18-37-25/h4-11,16,19,23,25H,12-15,17-18H2,1-3H3,(H2,31,32,33)/t23-,25+/m0/s1.

What are the key properties of 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine?

5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 497.64 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(4-tert-butylphenyl)methoxy]phenyl]-7-[(3S)-1-[[(2R)-oxiran-2-yl]methyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155529680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).