1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C27H29F3N6OS — CID 118591835

About 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 118591835) has the molecular formula C27H29F3N6OS and a molecular weight of 542.63 g/mol. Its IUPAC name is 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• PubChem CID: 118591835
• Molecular Formula: C27H29F3N6OS
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.21
• IUPAC Name: 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
• SMILES: C[C@@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21
• InChI: InChI=1S/C27H29F3N6OS/c1-17(15-37)13-36-21(12-31)9-19-8-18(2-3-24(19)36)14-35-6-4-20(5-7-35)34-25-23-10-22(11-27(28,29)30)38-26(23)33-16-32-25/h2-3,8-10,16-17,20,37H,4-7,11,13-15H2,1H3,(H,32,33,34)/t17-/m1/s1
• InChIKey: MXBUEJMSNZZEOV-QGZVFWFLSA-N
• XLogP: 5.33
• TPSA: 90.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The IUPAC name of 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 118591835) is 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

What is the SMILES notation for 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The canonical SMILES for 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C[C@@H](CO)Cn1c(C#N)cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc21.

What is the InChIKey of 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

The InChIKey is MXBUEJMSNZZEOV-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29F3N6OS/c1-17(15-37)13-36-21(12-31)9-19-8-18(2-3-24(19)36)14-35-6-4-20(5-7-35)34-25-23-10-22(11-27(28,29)30)38-26(23)33-16-32-25/h2-3,8-10,16-17,20,37H,4-7,11,13-15H2,1H3,(H,32,33,34)/t17-/m1/s1.

What are the key properties of 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?

1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 542.63 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-3-hydroxy-2-methylpropyl]-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 118591835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).