4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine

C52H77ClF6N14O2 — CID 162239649

About 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine

4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine (PubChem CID 162239649) has the molecular formula C52H77ClF6N14O2 and a molecular weight of 1079.72 g/mol. Its IUPAC name is 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine.

Molecular Properties

• Compound Name: 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine
• PubChem CID: 162239649
• Molecular Formula: C52H77ClF6N14O2
• Molecular Weight: 1079.72 g/mol
• Exact Mass: 1078.59
• IUPAC Name: 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine
• SMILES: CCC[C@H](N)C(F)(F)F.CCC[C@H](Nc1ncc(-c2ccc(CN3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1)C(F)(F)F.CN1CCN(Cc2ccc(-c3cnc(Cl)nc3NC3CCC(O)CC3)nc2)CC1
• InChI: InChI=1S/C26H38F3N7O.C21H29ClN6O.C5H10F3N/c1-3-4-23(26(27,28)29)33-25-31-16-21(24(34-25)32-19-6-8-20(37)9-7-19)22-10-5-18(15-30-22)17-36-13-11-35(2)12-14-36;1-27-8-10-28(11-9-27)14-15-2-7-19(23-12-15)18-13-24-21(22)26-20(18)25-16-3-5-17(29)6-4-16;1-2-3-4(9)5(6,7)8/h5,10,15-16,19-20,23,37H,3-4,6-9,11-14,17H2,1-2H3,(H2,31,32,33,34);2,7,12-13,16-17,29H,3-6,8-11,14H2,1H3,(H,24,25,26);4H,2-3,9H2,1H3/t19?,20?,23-;;4-/m0.0/s1
• InChIKey: ZWNJDBAXEMTGHI-WWGFBGKASA-N
• XLogP: 8.48
• TPSA: 192.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1079.72
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine?

The IUPAC name of 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine (CID 162239649) is 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine.

What is the SMILES notation for 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine?

The canonical SMILES for 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine is CCC[C@H](N)C(F)(F)F.CCC[C@H](Nc1ncc(-c2ccc(CN3CCN(C)CC3)cn2)c(NC2CCC(O)CC2)n1)C(F)(F)F.CN1CCN(Cc2ccc(-c3cnc(Cl)nc3NC3CCC(O)CC3)nc2)CC1.

What is the InChIKey of 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine?

The InChIKey is ZWNJDBAXEMTGHI-WWGFBGKASA-N. The full InChI is InChI=1S/C26H38F3N7O.C21H29ClN6O.C5H10F3N/c1-3-4-23(26(27,28)29)33-25-31-16-21(24(34-25)32-19-6-8-20(37)9-7-19)22-10-5-18(15-30-22)17-36-13-11-35(2)12-14-36;1-27-8-10-28(11-9-27)14-15-2-7-19(23-12-15)18-13-24-21(22)26-20(18)25-16-3-5-17(29)6-4-16;1-2-3-4(9)5(6,7)8/h5,10,15-16,19-20,23,37H,3-4,6-9,11-14,17H2,1-2H3,(H2,31,32,33,34);2,7,12-13,16-17,29H,3-6,8-11,14H2,1H3,(H,24,25,26);4H,2-3,9H2,1H3/t19?,20?,23-;;4-/m0.0/s1.

What are the key properties of 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine?

4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine has a molecular weight of 1079.72 g/mol, XLogP of 8.48, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-4-yl]amino]cyclohexan-1-ol;4-[[5-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-2-[[(2S)-1,1,1-trifluoropentan-2-yl]amino]pyrimidin-4-yl]amino]cyclohexan-1-ol;(2S)-1,1,1-trifluoropentan-2-amine is sourced from PubChem (CID 162239649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).