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

C27H35N5O2 — CID 42633367

IUPAC3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(C5CCCCC5)CC4)c3n2)c1
InChIInChI=1S/C27H35N5O2/c33-22-8-4-5-20(17-22)26-29-24-23(18-28-25(24)27(30-26)32-13-15-34-16-14-32)19-9-11-31(12-10-19)21-6-2-1-3-7-21/h4-5,8,17-19,21,28,33H,1-3,6-7,9-16H2
InChIKeyVDXLXKJMZYDSOK-UHFFFAOYSA-N
MW461.61 g/mol
LogP4.68
Rot. Bonds4

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

3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 42633367) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
PubChem CID42633367
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(C5CCCCC5)CC4)c3n2)c1
InChIInChI=1S/C27H35N5O2/c33-22-8-4-5-20(17-22)26-29-24-23(18-28-25(24)27(30-26)32-13-15-34-16-14-32)19-9-11-31(12-10-19)21-6-2-1-3-7-21/h4-5,8,17-19,21,28,33H,1-3,6-7,9-16H2
InChIKeyVDXLXKJMZYDSOK-UHFFFAOYSA-N
XLogP4.68
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[7-[(dimethylamino)methyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
CID 42632987
3-(7-morpholin-4-yl-2H-triazolo[4,5-d]pyrimidin-5-yl)phenol
CID 173099726
3-[7-[(cyclohexylamino)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol;3-[7-[(cyclopropylamino)methyl]-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 159591396
3-(6-morpholin-4-yl-9-piperidin-4-ylpurin-2-yl)phenol
CID 46225280
3-[5-methyl-4-morpholin-4-yl-6-(oxolan-3-ylamino)pyrimidin-2-yl]phenol
CID 90426358
3-(6-morpholin-4-yl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-yl)phenol
CID 56838481
3-(8-morpholin-4-yl-[1,2,4]triazolo[3,4-f][1,2,4]triazin-6-yl)phenol
CID 118213801
3-[7-(aminomethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 131994380
3-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)phenol
CID 89120666
4-[2-(3-methylphenyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]morpholine
CID 42635323
3-[7-(methoxyiminomethyl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenol
CID 123269409
1-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-ol;4-methylmorpholine
CID 69395746

Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol (CID 42633367) is 3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(C5CCCCC5)CC4)c3n2)c1.
What is the InChIKey of 3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is VDXLXKJMZYDSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2/c33-22-8-4-5-20(17-22)26-29-24-23(18-28-25(24)27(30-26)32-13-15-34-16-14-32)19-9-11-31(12-10-19)21-6-2-1-3-7-21/h4-5,8,17-19,21,28,33H,1-3,6-7,9-16H2.
What are the key properties of 3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 461.61 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-cyclohexylpiperidin-4-yl)-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 42633367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).