N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide

C25H25F3N6O3 — CID 151931595

IUPACN-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide
SMILESCC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3cn[nH]c3)c3cc(OCC(F)(F)F)ccc3n2)c1
InChIInChI=1S/C25H25F3N6O3/c1-24(2,3)34-21(35)13-36-17-6-4-5-15(9-17)22-32-20-8-7-18(37-14-25(26,27)28)10-19(20)23(33-22)31-16-11-29-30-12-16/h4-12H,13-14H2,1-3H3,(H,29,30)(H,34,35)(H,31,32,33)
InChIKeySYXDKGIQKUTVBF-UHFFFAOYSA-N
MW514.51 g/mol
LogP5.00
Rot. Bonds8

About N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide

N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide (PubChem CID 151931595) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide
PubChem CID151931595
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC NameN-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide
SMILESCC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3cn[nH]c3)c3cc(OCC(F)(F)F)ccc3n2)c1
InChIInChI=1S/C25H25F3N6O3/c1-24(2,3)34-21(35)13-36-17-6-4-5-15(9-17)22-32-20-8-7-18(37-14-25(26,27)28)10-19(20)23(33-22)31-16-11-29-30-12-16/h4-12H,13-14H2,1-3H3,(H,29,30)(H,34,35)(H,31,32,33)
InChIKeySYXDKGIQKUTVBF-UHFFFAOYSA-N
XLogP5.00
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide (CID 151931595) is N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide is CC(C)(C)NC(=O)COc1cccc(-c2nc(Nc3cn[nH]c3)c3cc(OCC(F)(F)F)ccc3n2)c1.
What is the InChIKey of N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide?
The InChIKey is SYXDKGIQKUTVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c1-24(2,3)34-21(35)13-36-17-6-4-5-15(9-17)22-32-20-8-7-18(37-14-25(26,27)28)10-19(20)23(33-22)31-16-11-29-30-12-16/h4-12H,13-14H2,1-3H3,(H,29,30)(H,34,35)(H,31,32,33).
What are the key properties of N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide?
N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide has a molecular weight of 514.51 g/mol, XLogP of 5.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[3-[4-(1H-pyrazol-4-ylamino)-6-(2,2,2-trifluoroethoxy)quinazolin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 151931595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).