N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide

C25H28N6O3 — CID 150772522

IUPACN-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
SMILESCCOc1ccc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccn[nH]3)c2c1
InChIInChI=1S/C25H28N6O3/c1-5-33-18-9-10-20-19(14-18)24(28-21-11-12-26-31-21)29-23(27-20)16-7-6-8-17(13-16)34-15-22(32)30-25(2,3)4/h6-14H,5,15H2,1-4H3,(H,30,32)(H2,26,27,28,29,31)
InChIKeyKADVPBXIIDSKII-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.46
Rot. Bonds8

About N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide

N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide (PubChem CID 150772522) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
PubChem CID150772522
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC NameN-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
SMILESCCOc1ccc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccn[nH]3)c2c1
InChIInChI=1S/C25H28N6O3/c1-5-33-18-9-10-20-19(14-18)24(28-21-11-12-26-31-21)29-23(27-20)16-7-6-8-17(13-16)34-15-22(32)30-25(2,3)4/h6-14H,5,15H2,1-4H3,(H,30,32)(H2,26,27,28,29,31)
InChIKeyKADVPBXIIDSKII-UHFFFAOYSA-N
XLogP4.46
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.46
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-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide?
The IUPAC name of N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide (CID 150772522) is N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide.
What is the SMILES notation for N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide?
The canonical SMILES for N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide is CCOc1ccc2nc(-c3cccc(OCC(=O)NC(C)(C)C)c3)nc(Nc3ccn[nH]3)c2c1.
What is the InChIKey of N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide?
The InChIKey is KADVPBXIIDSKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-5-33-18-9-10-20-19(14-18)24(28-21-11-12-26-31-21)29-23(27-20)16-7-6-8-17(13-16)34-15-22(32)30-25(2,3)4/h6-14H,5,15H2,1-4H3,(H,30,32)(H2,26,27,28,29,31).
What are the key properties of N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide?
N-tert-butyl-2-[3-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide has a molecular weight of 460.54 g/mol, XLogP of 4.46, 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-[6-ethoxy-4-(1H-pyrazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 150772522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).