(2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

C25H32F3N7O — CID 44611358

IUPAC(2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C[C@H](O)C(F)(F)F)CC4)cc3C)ncc2C)n[nH]1
InChIInChI=1S/C25H32F3N7O/c1-14-10-20(30-24-29-12-16(3)23(32-24)31-22-11-17(4)33-34-22)15(2)9-19(14)18-5-7-35(8-6-18)13-21(36)25(26,27)28/h9-12,18,21,36H,5-8,13H2,1-4H3,(H3,29,30,31,32,33,34)/t21-/m0/s1
InChIKeyPFWSVEDDQDMOGK-NRFANRHFSA-N
MW503.57 g/mol
LogP5.02
Rot. Bonds7

About (2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

(2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 44611358) has the molecular formula C25H32F3N7O and a molecular weight of 503.57 g/mol. Its IUPAC name is (2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
PubChem CID44611358
Molecular FormulaC25H32F3N7O
Molecular Weight503.57 g/mol
Exact Mass503.26
IUPAC Name(2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C[C@H](O)C(F)(F)F)CC4)cc3C)ncc2C)n[nH]1
InChIInChI=1S/C25H32F3N7O/c1-14-10-20(30-24-29-12-16(3)23(32-24)31-22-11-17(4)33-34-22)15(2)9-19(14)18-5-7-35(8-6-18)13-21(36)25(26,27)28/h9-12,18,21,36H,5-8,13H2,1-4H3,(H3,29,30,31,32,33,34)/t21-/m0/s1
InChIKeyPFWSVEDDQDMOGK-NRFANRHFSA-N
XLogP5.02
TPSA101.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 44611358) is (2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is Cc1cc(Nc2nc(Nc3cc(C)c(C4CCN(C[C@H](O)C(F)(F)F)CC4)cc3C)ncc2C)n[nH]1.
What is the InChIKey of (2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is PFWSVEDDQDMOGK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32F3N7O/c1-14-10-20(30-24-29-12-16(3)23(32-24)31-22-11-17(4)33-34-22)15(2)9-19(14)18-5-7-35(8-6-18)13-21(36)25(26,27)28/h9-12,18,21,36H,5-8,13H2,1-4H3,(H3,29,30,31,32,33,34)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?
(2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 503.57 g/mol, XLogP of 5.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2,5-dimethyl-4-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 44611358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).