5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one

C26H32FN9OS — CID 134612016

About 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one

5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one (PubChem CID 134612016) has the molecular formula C26H32FN9OS and a molecular weight of 537.67 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one.

Molecular Properties

• Compound Name: 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one
• PubChem CID: 134612016
• Molecular Formula: C26H32FN9OS
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.24
• IUPAC Name: 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one
• SMILES: O=C1NC(N2CCN(c3ncccn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc(-c2ccc(F)cc2)cs1
• InChI: InChI=1S/C26H32FN9OS/c27-18-6-4-17(5-7-18)20-16-38-24(32-20)21-22(31-19-3-1-8-28-15-19)33-26(34-23(21)37)36-13-11-35(12-14-36)25-29-9-2-10-30-25/h2,4-7,9-10,16,19,21-22,26,28,31,33H,1,3,8,11-15H2,(H,34,37)/t19-,21?,22?,26?/m1/s1
• InChIKey: KYYQPLXTMDQGGT-LBZDYYAASA-N
• XLogP: 1.32
• TPSA: 110.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one?

The IUPAC name of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one (CID 134612016) is 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one.

What is the SMILES notation for 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one?

The canonical SMILES for 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one is O=C1NC(N2CCN(c3ncccn3)CC2)NC(N[C@@H]2CCCNC2)C1c1nc(-c2ccc(F)cc2)cs1.

What is the InChIKey of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one?

The InChIKey is KYYQPLXTMDQGGT-LBZDYYAASA-N. The full InChI is InChI=1S/C26H32FN9OS/c27-18-6-4-17(5-7-18)20-16-38-24(32-20)21-22(31-19-3-1-8-28-15-19)33-26(34-23(21)37)36-13-11-35(12-14-36)25-29-9-2-10-30-25/h2,4-7,9-10,16,19,21-22,26,28,31,33H,1,3,8,11-15H2,(H,34,37)/t19-,21?,22?,26?/m1/s1.

What are the key properties of 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one?

5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one has a molecular weight of 537.67 g/mol, XLogP of 1.32, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-[[(3R)-piperidin-3-yl]amino]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 134612016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).