2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one

C30H28N6O2 — CID 146439205

IUPAC2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one
SMILESC[C@H](c1cccc(C(O)N2Cc3cncnc3C2)c1)N1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
InChIInChI=1S/C30H28N6O2/c1-20(21-9-8-10-22(15-21)27(37)35-17-23-16-32-19-33-26(23)18-35)36-28(38)30(34-29(36)31,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-16,19-20,27,37H,17-18H2,1H3,(H2,31,34)/t20-,27?/m1/s1
InChIKeyLXJVJACXWSBVLM-ACVCQEAVSA-N
MW504.59 g/mol
LogP3.64
Rot. Bonds6

About 2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one

2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one (PubChem CID 146439205) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one
PubChem CID146439205
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC Name2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one
SMILESC[C@H](c1cccc(C(O)N2Cc3cncnc3C2)c1)N1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
InChIInChI=1S/C30H28N6O2/c1-20(21-9-8-10-22(15-21)27(37)35-17-23-16-32-19-33-26(23)18-35)36-28(38)30(34-29(36)31,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-16,19-20,27,37H,17-18H2,1H3,(H2,31,34)/t20-,27?/m1/s1
InChIKeyLXJVJACXWSBVLM-ACVCQEAVSA-N
XLogP3.64
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of 2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one (CID 146439205) is 2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one is C[C@H](c1cccc(C(O)N2Cc3cncnc3C2)c1)N1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.
What is the InChIKey of 2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one?
The InChIKey is LXJVJACXWSBVLM-ACVCQEAVSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-20(21-9-8-10-22(15-21)27(37)35-17-23-16-32-19-33-26(23)18-35)36-28(38)30(34-29(36)31,24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-16,19-20,27,37H,17-18H2,1H3,(H2,31,34)/t20-,27?/m1/s1.
What are the key properties of 2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one?
2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one has a molecular weight of 504.59 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1R)-1-[3-[5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl(hydroxy)methyl]phenyl]ethyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 146439205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).