2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol

C23H19ClF2N4O — CID 144859224

About 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol

2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol (PubChem CID 144859224) has the molecular formula C23H19ClF2N4O and a molecular weight of 440.88 g/mol. Its IUPAC name is 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
• PubChem CID: 144859224
• Molecular Formula: C23H19ClF2N4O
• Molecular Weight: 440.88 g/mol
• Exact Mass: 440.12
• IUPAC Name: 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol
• SMILES: CC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(F)C[C@@H]4c2ccccc2Cl)cn1
• InChI: InChI=1S/C23H19ClF2N4O/c1-23(2,31)22-27-9-12(10-28-22)15-11-30-19(8-17(15)25)29-20-18(26)7-14(21(20)30)13-5-3-4-6-16(13)24/h3-6,8-11,14,18,31H,7H2,1-2H3/t14-,18?/m1/s1
• InChIKey: QMYZIIDMPJXVGK-IKJXHCRLSA-N
• XLogP: 5.36
• TPSA: 63.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.88
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

The IUPAC name of 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol (CID 144859224) is 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol.

What is the SMILES notation for 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

The canonical SMILES for 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol is CC(C)(O)c1ncc(-c2cn3c4c(nc3cc2F)C(F)C[C@@H]4c2ccccc2Cl)cn1.

What is the InChIKey of 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

The InChIKey is QMYZIIDMPJXVGK-IKJXHCRLSA-N. The full InChI is InChI=1S/C23H19ClF2N4O/c1-23(2,31)22-27-9-12(10-28-22)15-11-30-19(8-17(15)25)29-20-18(26)7-14(21(20)30)13-5-3-4-6-16(13)24/h3-6,8-11,14,18,31H,7H2,1-2H3/t14-,18?/m1/s1.

What are the key properties of 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol?

2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol has a molecular weight of 440.88 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3R)-3-(2-chlorophenyl)-5,10-difluoro-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]pyrimidin-2-yl]propan-2-ol is sourced from PubChem (CID 144859224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).