3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol

C28H31N5O2 — CID 42633175

IUPAC3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C28H31N5O2/c34-23-8-4-7-22(17-23)27-30-25-24(18-29-26(25)28(31-27)33-13-15-35-16-14-33)21-9-11-32(12-10-21)19-20-5-2-1-3-6-20/h1-8,17-18,21,29,34H,9-16,19H2
InChIKeyBEHPFPYVKVKMJC-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.55
Rot. Bonds5

About 3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol

3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 42633175) has the molecular formula C28H31N5O2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
PubChem CID42633175
Molecular FormulaC28H31N5O2
Molecular Weight469.59 g/mol
Exact Mass469.25
IUPAC Name3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccccc5)CC4)c3n2)c1
InChIInChI=1S/C28H31N5O2/c34-23-8-4-7-22(17-23)27-30-25-24(18-29-26(25)28(31-27)33-13-15-35-16-14-33)21-9-11-32(12-10-21)19-20-5-2-1-3-6-20/h1-8,17-18,21,29,34H,9-16,19H2
InChIKeyBEHPFPYVKVKMJC-UHFFFAOYSA-N
XLogP4.55
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol (CID 42633175) is 3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccccc5)CC4)c3n2)c1.
What is the InChIKey of 3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is BEHPFPYVKVKMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2/c34-23-8-4-7-22(17-23)27-30-25-24(18-29-26(25)28(31-27)33-13-15-35-16-14-33)21-9-11-32(12-10-21)19-20-5-2-1-3-6-20/h1-8,17-18,21,29,34H,9-16,19H2.
What are the key properties of 3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 469.59 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-benzylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 42633175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).