2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one

C24H33N5O2 — CID 156852491

IUPAC2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)c1ccc(Nc2nc(N3C[C@H](C)O[C@@H](C)C3)nc3c2CN(C(C)C)C3=O)cc1
InChIInChI=1S/C24H33N5O2/c1-14(2)18-7-9-19(10-8-18)25-22-20-13-29(15(3)4)23(30)21(20)26-24(27-22)28-11-16(5)31-17(6)12-28/h7-10,14-17H,11-13H2,1-6H3,(H,25,26,27)/t16-,17-/m0/s1
InChIKeyKLHLVJIHXBKFRK-IRXDYDNUSA-N
MW423.56 g/mol
LogP4.32
Rot. Bonds5

About 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one

2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one (PubChem CID 156852491) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
PubChem CID156852491
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one
SMILESCC(C)c1ccc(Nc2nc(N3C[C@H](C)O[C@@H](C)C3)nc3c2CN(C(C)C)C3=O)cc1
InChIInChI=1S/C24H33N5O2/c1-14(2)18-7-9-19(10-8-18)25-22-20-13-29(15(3)4)23(30)21(20)26-24(27-22)28-11-16(5)31-17(6)12-28/h7-10,14-17H,11-13H2,1-6H3,(H,25,26,27)/t16-,17-/m0/s1
InChIKeyKLHLVJIHXBKFRK-IRXDYDNUSA-N
XLogP4.32
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one 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 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The IUPAC name of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one (CID 156852491) is 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The canonical SMILES for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one is CC(C)c1ccc(Nc2nc(N3C[C@H](C)O[C@@H](C)C3)nc3c2CN(C(C)C)C3=O)cc1.
What is the InChIKey of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
The InChIKey is KLHLVJIHXBKFRK-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-14(2)18-7-9-19(10-8-18)25-22-20-13-29(15(3)4)23(30)21(20)26-24(27-22)28-11-16(5)31-17(6)12-28/h7-10,14-17H,11-13H2,1-6H3,(H,25,26,27)/t16-,17-/m0/s1.
What are the key properties of 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one?
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one has a molecular weight of 423.56 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-6-propan-2-yl-4-(4-propan-2-ylanilino)-5H-pyrrolo[3,4-d]pyrimidin-7-one is sourced from PubChem (CID 156852491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).