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

C48H52N12O4 — CID 68968120

IUPAC[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCc4cccnc4)c3n2)c1.OCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCc4cccnc4)c3n2)c1
InChIInChI=1S/2C24H26N6O2/c2*31-16-17-3-1-5-19(11-17)23-28-21-20(14-26-13-18-4-2-6-25-12-18)15-27-22(21)24(29-23)30-7-9-32-10-8-30/h2*1-6,11-12,15,26-27,31H,7-10,13-14,16H2
InChIKeyZDSPBWXLDGLSLF-UHFFFAOYSA-N
MW861.02 g/mol
LogP5.28
Rot. Bonds14

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

[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol (PubChem CID 68968120) has the molecular formula C48H52N12O4 and a molecular weight of 861.02 g/mol. Its IUPAC name is [3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol
PubChem CID68968120
Molecular FormulaC48H52N12O4
Molecular Weight861.02 g/mol
Exact Mass860.42
IUPAC Name[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol
SMILESOCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCc4cccnc4)c3n2)c1.OCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCc4cccnc4)c3n2)c1
InChIInChI=1S/2C24H26N6O2/c2*31-16-17-3-1-5-19(11-17)23-28-21-20(14-26-13-18-4-2-6-25-12-18)15-27-22(21)24(29-23)30-7-9-32-10-8-30/h2*1-6,11-12,15,26-27,31H,7-10,13-14,16H2
InChIKeyZDSPBWXLDGLSLF-UHFFFAOYSA-N
XLogP5.28
TPSA198.38 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500861.02
LogP ≤ 55.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of [3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol?
The IUPAC name of [3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol (CID 68968120) is [3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol.
What is the SMILES notation for [3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol?
The canonical SMILES for [3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol is OCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCc4cccnc4)c3n2)c1.OCc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(CNCc4cccnc4)c3n2)c1.
What is the InChIKey of [3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol?
The InChIKey is ZDSPBWXLDGLSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H26N6O2/c2*31-16-17-3-1-5-19(11-17)23-28-21-20(14-26-13-18-4-2-6-25-12-18)15-27-22(21)24(29-23)30-7-9-32-10-8-30/h2*1-6,11-12,15,26-27,31H,7-10,13-14,16H2.
What are the key properties of [3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol?
[3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol has a molecular weight of 861.02 g/mol, XLogP of 5.28, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-morpholin-4-yl-7-[(pyridin-3-ylmethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]methanol is sourced from PubChem (CID 68968120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).