3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol

C23H22N6O2 — CID 24888922

IUPAC3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C23H22N6O2/c30-17-3-1-2-15(12-17)21-18-6-7-29(16-4-5-19-20(13-16)25-14-24-19)22(18)27-23(26-21)28-8-10-31-11-9-28/h1-5,12-14,30H,6-11H2,(H,24,25)
InChIKeyNBBUAPYZXMAOGM-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.26
Rot. Bonds3

About 3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol

3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol (PubChem CID 24888922) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol
PubChem CID24888922
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C23H22N6O2/c30-17-3-1-2-15(12-17)21-18-6-7-29(16-4-5-19-20(13-16)25-14-24-19)22(18)27-23(26-21)28-8-10-31-11-9-28/h1-5,12-14,30H,6-11H2,(H,24,25)
InChIKeyNBBUAPYZXMAOGM-UHFFFAOYSA-N
XLogP3.26
TPSA90.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol?
The IUPAC name of 3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol (CID 24888922) is 3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol.
What is the SMILES notation for 3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol?
The canonical SMILES for 3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of 3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol?
The InChIKey is NBBUAPYZXMAOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-17-3-1-2-15(12-17)21-18-6-7-29(16-4-5-19-20(13-16)25-14-24-19)22(18)27-23(26-21)28-8-10-31-11-9-28/h1-5,12-14,30H,6-11H2,(H,24,25).
What are the key properties of 3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol?
3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol has a molecular weight of 414.47 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3H-benzimidazol-5-yl)-2-morpholin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]phenol is sourced from PubChem (CID 24888922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).