1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol

C48H50N12O4 — CID 68968122

About 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol

1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol (PubChem CID 68968122) has the molecular formula C48H50N12O4 and a molecular weight of 859.01 g/mol. Its IUPAC name is 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol.

Molecular Properties

• Compound Name: 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol
• PubChem CID: 68968122
• Molecular Formula: C48H50N12O4
• Molecular Weight: 859.01 g/mol
• Exact Mass: 858.41
• IUPAC Name: 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol
• SMILES: OC(c1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCc4cccnc4)c3n2)c1)C(O)c1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCc4cccnc4)c3n2)c1
• InChI: InChI=1S/C48H50N12O4/c61-43(33-7-1-9-35(21-33)45-55-39-37(27-51-25-31-5-3-11-49-23-31)29-53-41(39)47(57-45)59-13-17-63-18-14-59)44(62)34-8-2-10-36(22-34)46-56-40-38(28-52-26-32-6-4-12-50-24-32)30-54-42(40)48(58-46)60-15-19-64-20-16-60/h1-12,21-24,29-30,43-44,51-54,61-62H,13-20,25-28H2
• InChIKey: DRNAZTUQSIITOQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 198.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	859.01
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol?

The IUPAC name of 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol (CID 68968122) is 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol.

What is the SMILES notation for 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol?

The canonical SMILES for 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol is OC(c1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCc4cccnc4)c3n2)c1)C(O)c1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCc4cccnc4)c3n2)c1.

What is the InChIKey of 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol?

The InChIKey is DRNAZTUQSIITOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50N12O4/c61-43(33-7-1-9-35(21-33)45-55-39-37(27-51-25-31-5-3-11-49-23-31)29-53-41(39)47(57-45)59-13-17-63-18-14-59)44(62)34-8-2-10-36(22-34)46-56-40-38(28-52-26-32-6-4-12-50-24-32)30-54-42(40)48(58-46)60-15-19-64-20-16-60/h1-12,21-24,29-30,43-44,51-54,61-62H,13-20,25-28H2.

What are the key properties of 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol?

1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol has a molecular weight of 859.01 g/mol, XLogP of 5.37, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-bis[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 68968122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).