2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol

C27H32FN7O — CID 90801248

IUPAC2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
SMILESCC(C)n1cc2c(NC3c4cc(F)ccc4CCc4ncccc43)nc(NCCN(C)C)nc2c1O
InChIInChI=1S/C27H32FN7O/c1-16(2)35-15-21-24(26(35)36)32-27(30-12-13-34(3)4)33-25(21)31-23-19-6-5-11-29-22(19)10-8-17-7-9-18(28)14-20(17)23/h5-7,9,11,14-16,23,36H,8,10,12-13H2,1-4H3,(H2,30,31,32,33)
InChIKeyVBHWTKBQRLMPCN-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.53
Rot. Bonds7

About 2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol

2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol (PubChem CID 90801248) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
PubChem CID90801248
Molecular FormulaC27H32FN7O
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol
SMILESCC(C)n1cc2c(NC3c4cc(F)ccc4CCc4ncccc43)nc(NCCN(C)C)nc2c1O
InChIInChI=1S/C27H32FN7O/c1-16(2)35-15-21-24(26(35)36)32-27(30-12-13-34(3)4)33-25(21)31-23-19-6-5-11-29-22(19)10-8-17-7-9-18(28)14-20(17)23/h5-7,9,11,14-16,23,36H,8,10,12-13H2,1-4H3,(H2,30,31,32,33)
InChIKeyVBHWTKBQRLMPCN-UHFFFAOYSA-N
XLogP4.53
TPSA91.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol (CID 90801248) is 2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol is CC(C)n1cc2c(NC3c4cc(F)ccc4CCc4ncccc43)nc(NCCN(C)C)nc2c1O.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?
The InChIKey is VBHWTKBQRLMPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O/c1-16(2)35-15-21-24(26(35)36)32-27(30-12-13-34(3)4)33-25(21)31-23-19-6-5-11-29-22(19)10-8-17-7-9-18(28)14-20(17)23/h5-7,9,11,14-16,23,36H,8,10,12-13H2,1-4H3,(H2,30,31,32,33).
What are the key properties of 2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol?
2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol has a molecular weight of 489.60 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-4-[(14-fluoro-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-7-ol is sourced from PubChem (CID 90801248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).