4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol

C₂₇H₂₄N₆O — CID 136623621

About 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol

4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol (PubChem CID 136623621) has the molecular formula C₂₇H₂₄N₆O and a molecular weight of 448.53 g/mol. Its IUPAC name is 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol.

Molecular Properties

• Compound Name: 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol
• PubChem CID: 136623621
• Molecular Formula: C₂₇H₂₄N₆O
• Molecular Weight: 448.53 g/mol
• Exact Mass: 448.20
• IUPAC Name: 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol
• SMILES: N[C@@H](CNc1nc(-c2ccncc2)nc2c(-c3ccc(O)cc3)nccc12)Cc1ccccc1
• InChI: InChI=1S/C27H24N6O/c28-21(16-18-4-2-1-3-5-18)17-31-27-23-12-15-30-24(19-6-8-22(34)9-7-19)25(23)32-26(33-27)20-10-13-29-14-11-20/h1-15,21,34H,16-17,28H2,(H,31,32,33)/t21-/m1/s1
• InChIKey: APIIIYKCXFAJMH-OAQYLSRUSA-N
• XLogP: 4.44
• TPSA: 109.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol?

The IUPAC name of 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol (CID 136623621) is 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol.

What is the SMILES notation for 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol?

The canonical SMILES for 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol is N[C@@H](CNc1nc(-c2ccncc2)nc2c(-c3ccc(O)cc3)nccc12)Cc1ccccc1.

What is the InChIKey of 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol?

The InChIKey is APIIIYKCXFAJMH-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H24N6O/c28-21(16-18-4-2-1-3-5-18)17-31-27-23-12-15-30-24(19-6-8-22(34)9-7-19)25(23)32-26(33-27)20-10-13-29-14-11-20/h1-15,21,34H,16-17,28H2,(H,31,32,33)/t21-/m1/s1.

What are the key properties of 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol?

4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol has a molecular weight of 448.53 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2R)-2-amino-3-phenylpropyl]amino]-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]phenol is sourced from PubChem (CID 136623621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 136623621 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.