4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol

C26H31F3N6O2 — CID 156730857

About 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol

4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol (PubChem CID 156730857) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol.

Molecular Properties

• Compound Name: 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
• PubChem CID: 156730857
• Molecular Formula: C26H31F3N6O2
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.25
• IUPAC Name: 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol
• SMILES: Cc1c(Nc2ncc3cc(C(F)(F)F)c(C4CCN(C5(C)COCC5O)CC4)cc3n2)cnn1C1CC1
• InChI: InChI=1S/C26H31F3N6O2/c1-15-22(12-31-35(15)18-3-4-18)33-24-30-11-17-9-20(26(27,28)29)19(10-21(17)32-24)16-5-7-34(8-6-16)25(2)14-37-13-23(25)36/h9-12,16,18,23,36H,3-8,13-14H2,1-2H3,(H,30,32,33)
• InChIKey: ZJZLDSSPKBMIQQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 88.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?

The IUPAC name of 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol (CID 156730857) is 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol.

What is the SMILES notation for 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?

The canonical SMILES for 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol is Cc1c(Nc2ncc3cc(C(F)(F)F)c(C4CCN(C5(C)COCC5O)CC4)cc3n2)cnn1C1CC1.

What is the InChIKey of 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?

The InChIKey is ZJZLDSSPKBMIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-15-22(12-31-35(15)18-3-4-18)33-24-30-11-17-9-20(26(27,28)29)19(10-21(17)32-24)16-5-7-34(8-6-16)25(2)14-37-13-23(25)36/h9-12,16,18,23,36H,3-8,13-14H2,1-2H3,(H,30,32,33).

What are the key properties of 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol?

4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol has a molecular weight of 516.57 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(1-cyclopropyl-5-methylpyrazol-4-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]piperidin-1-yl]-4-methyloxolan-3-ol is sourced from PubChem (CID 156730857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).