(2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one

C28H25N7O2 — CID 90103384

About (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one

(2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 90103384) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 90103384
• Molecular Formula: C28H25N7O2
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.21
• IUPAC Name: (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: CC1=C2C(=O)N(c3ccccc3)[C@@H](C(C)Nc3ncnc4[nH]cc(Cc5cccc(O)c5)c34)N=C2N=C1
• InChI: InChI=1S/C28H25N7O2/c1-16-13-29-25-22(16)28(37)35(20-8-4-3-5-9-20)27(34-25)17(2)33-26-23-19(14-30-24(23)31-15-32-26)11-18-7-6-10-21(36)12-18/h3-10,12-15,17,27,36H,11H2,1-2H3,(H2,30,31,32,33)/t17?,27-/m0/s1
• InChIKey: OYBIZVXUXPWORJ-LYTHVRBOSA-N
• XLogP: 4.23
• TPSA: 118.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one (CID 90103384) is (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one is CC1=C2C(=O)N(c3ccccc3)[C@@H](C(C)Nc3ncnc4[nH]cc(Cc5cccc(O)c5)c34)N=C2N=C1.

What is the InChIKey of (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is OYBIZVXUXPWORJ-LYTHVRBOSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-16-13-29-25-22(16)28(37)35(20-8-4-3-5-9-20)27(34-25)17(2)33-26-23-19(14-30-24(23)31-15-32-26)11-18-7-6-10-21(36)12-18/h3-10,12-15,17,27,36H,11H2,1-2H3,(H2,30,31,32,33)/t17?,27-/m0/s1.

What are the key properties of (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one?

(2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 491.56 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1-[[5-[(3-hydroxyphenyl)methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]-5-methyl-3-phenyl-2H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 90103384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).