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

C50H66N12O4 — CID 68968124

IUPAC1,2-bis[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol
SMILESOC(c1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCCN4CCCCC4)c3n2)c1)C(O)c1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCCN4CCCCC4)c3n2)c1
InChIInChI=1S/C50H66N12O4/c63-45(35-9-7-11-37(29-35)47-55-41-39(31-51-13-19-59-15-3-1-4-16-59)33-53-43(41)49(57-47)61-21-25-65-26-22-61)46(64)36-10-8-12-38(30-36)48-56-42-40(32-52-14-20-60-17-5-2-6-18-60)34-54-44(42)50(58-48)62-23-27-66-28-24-62/h7-12,29-30,33-34,45-46,51-54,63-64H,1-6,13-28,31-32H2
InChIKeyDZXANSDLUBHRKN-UHFFFAOYSA-N
MW899.16 g/mol
LogP5.15
Rot. Bonds17

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

1,2-bis[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol (PubChem CID 68968124) has the molecular formula C50H66N12O4 and a molecular weight of 899.16 g/mol. Its IUPAC name is 1,2-bis[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1,2-bis[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol
PubChem CID68968124
Molecular FormulaC50H66N12O4
Molecular Weight899.16 g/mol
Exact Mass898.53
IUPAC Name1,2-bis[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol
SMILESOC(c1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCCN4CCCCC4)c3n2)c1)C(O)c1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCCN4CCCCC4)c3n2)c1
InChIInChI=1S/C50H66N12O4/c63-45(35-9-7-11-37(29-35)47-55-41-39(31-51-13-19-59-15-3-1-4-16-59)33-53-43(41)49(57-47)61-21-25-65-26-22-61)46(64)36-10-8-12-38(30-36)48-56-42-40(32-52-14-20-60-17-5-2-6-18-60)34-54-44(42)50(58-48)62-23-27-66-28-24-62/h7-12,29-30,33-34,45-46,51-54,63-64H,1-6,13-28,31-32H2
InChIKeyDZXANSDLUBHRKN-UHFFFAOYSA-N
XLogP5.15
TPSA179.08 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500899.16
LogP ≤ 55.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,2-bis[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-bis[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)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-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol (CID 68968124) is 1,2-bis[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)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-[(2-piperidin-1-ylethylamino)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-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol is OC(c1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCCN4CCCCC4)c3n2)c1)C(O)c1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCCN4CCCCC4)c3n2)c1.
What is the InChIKey of 1,2-bis[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol?
The InChIKey is DZXANSDLUBHRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66N12O4/c63-45(35-9-7-11-37(29-35)47-55-41-39(31-51-13-19-59-15-3-1-4-16-59)33-53-43(41)49(57-47)61-21-25-65-26-22-61)46(64)36-10-8-12-38(30-36)48-56-42-40(32-52-14-20-60-17-5-2-6-18-60)34-54-44(42)50(58-48)62-23-27-66-28-24-62/h7-12,29-30,33-34,45-46,51-54,63-64H,1-6,13-28,31-32H2.
What are the key properties of 1,2-bis[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol?
1,2-bis[3-[4-morpholin-4-yl-7-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol has a molecular weight of 899.16 g/mol, XLogP of 5.15, 17 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-[(2-piperidin-1-ylethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]ethane-1,2-diol is sourced from PubChem (CID 68968124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).