N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid)

C32H34F6N6O7 — CID 175821716

About N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid)

N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175821716) has the molecular formula C32H34F6N6O7 and a molecular weight of 728.65 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175821716
• Molecular Formula: C32H34F6N6O7
• Molecular Weight: 728.65 g/mol
• Exact Mass: 728.24
• IUPAC Name: N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3cn[nH]c3)c3cc(OC4CCCC4)ccc3n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H32N6O3.2C2HF3O2/c1-28(2,3)34-25(35)17-36-21-10-6-7-18(13-21)26-32-24-12-11-22(37-20-8-4-5-9-20)14-23(24)27(33-26)31-19-15-29-30-16-19;2*3-2(4,5)1(6)7/h6-7,10-16,20H,4-5,8-9,17H2,1-3H3,(H,29,30)(H,34,35)(H,31,32,33);2*(H,6,7)
• InChIKey: JYIZYFHGGXZPDP-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 188.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.65
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 175821716) is N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3cn[nH]c3)c3cc(OC4CCCC4)ccc3n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JYIZYFHGGXZPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3.2C2HF3O2/c1-28(2,3)34-25(35)17-36-21-10-6-7-18(13-21)26-32-24-12-11-22(37-20-8-4-5-9-20)14-23(24)27(33-26)31-19-15-29-30-16-19;2*3-2(4,5)1(6)7/h6-7,10-16,20H,4-5,8-9,17H2,1-3H3,(H,29,30)(H,34,35)(H,31,32,33);2*(H,6,7).

What are the key properties of N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid)?

N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 728.65 g/mol, XLogP of 6.64, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[3-[6-cyclopentyloxy-4-(1H-pyrazol-4-ylamino)quinazolin-2-yl]phenoxy]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175821716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).