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

C28H30FN5O2 — CID 42632992

IUPAC3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccc(F)cc5)CC4)c3n2)c1
InChIInChI=1S/C28H30FN5O2/c29-22-6-4-19(5-7-22)18-33-10-8-20(9-11-33)24-17-30-26-25(24)31-27(21-2-1-3-23(35)16-21)32-28(26)34-12-14-36-15-13-34/h1-7,16-17,20,30,35H,8-15,18H2
InChIKeyGGFPPLTUSBYFPC-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.69
Rot. Bonds5

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

3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol (PubChem CID 42632992) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
PubChem CID42632992
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol
SMILESOc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccc(F)cc5)CC4)c3n2)c1
InChIInChI=1S/C28H30FN5O2/c29-22-6-4-19(5-7-22)18-33-10-8-20(9-11-33)24-17-30-26-25(24)31-27(21-2-1-3-23(35)16-21)32-28(26)34-12-14-36-15-13-34/h1-7,16-17,20,30,35H,8-15,18H2
InChIKeyGGFPPLTUSBYFPC-UHFFFAOYSA-N
XLogP4.69
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
The IUPAC name of 3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol (CID 42632992) is 3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol.
What is the SMILES notation for 3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
The canonical SMILES for 3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol is Oc1cccc(-c2nc(N3CCOCC3)c3[nH]cc(C4CCN(Cc5ccc(F)cc5)CC4)c3n2)c1.
What is the InChIKey of 3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
The InChIKey is GGFPPLTUSBYFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c29-22-6-4-19(5-7-22)18-33-10-8-20(9-11-33)24-17-30-26-25(24)31-27(21-2-1-3-23(35)16-21)32-28(26)34-12-14-36-15-13-34/h1-7,16-17,20,30,35H,8-15,18H2.
What are the key properties of 3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol?
3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol has a molecular weight of 487.58 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl]phenol is sourced from PubChem (CID 42632992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).