2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

C29H37N9O — CID 167284599

About 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol

2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (PubChem CID 167284599) has the molecular formula C29H37N9O and a molecular weight of 527.68 g/mol. Its IUPAC name is 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.

Molecular Properties

• Compound Name: 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
• PubChem CID: 167284599
• Molecular Formula: C29H37N9O
• Molecular Weight: 527.68 g/mol
• Exact Mass: 527.31
• IUPAC Name: 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol
• SMILES: Oc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(C3CCN(c4ncc(C5CCNCC5)cn4)CC3)CCN21
• InChI: InChI=1S/C29H37N9O/c39-27-4-2-1-3-24(27)25-15-26-28(35-34-25)31-18-23-19-37(13-14-38(23)26)22-7-11-36(12-8-22)29-32-16-21(17-33-29)20-5-9-30-10-6-20/h1-4,15-17,20,22-23,30,39H,5-14,18-19H2,(H,31,35)/t23-/m0/s1
• InChIKey: ZPJXJZMYGSKVSS-QHCPKHFHSA-N
• XLogP: 2.69
• TPSA: 105.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.68
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?

The IUPAC name of 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol (CID 167284599) is 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol.

What is the SMILES notation for 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?

The canonical SMILES for 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is Oc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(C3CCN(c4ncc(C5CCNCC5)cn4)CC3)CCN21.

What is the InChIKey of 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?

The InChIKey is ZPJXJZMYGSKVSS-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37N9O/c39-27-4-2-1-3-24(27)25-15-26-28(35-34-25)31-18-23-19-37(13-14-38(23)26)22-7-11-36(12-8-22)29-32-16-21(17-33-29)20-5-9-30-10-6-20/h1-4,15-17,20,22-23,30,39H,5-14,18-19H2,(H,31,35)/t23-/m0/s1.

What are the key properties of 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol?

2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol has a molecular weight of 527.68 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10S)-12-[1-(5-piperidin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-4-yl]phenol is sourced from PubChem (CID 167284599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).