2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide

C26H32N6O2 — CID 91754927

IUPAC2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccccc1-c1nc(NC2CCC3NNCC3C2)c2ccccc2n1
InChIInChI=1S/C26H32N6O2/c1-16(2)28-24(33)15-34-23-10-6-4-8-20(23)26-30-22-9-5-3-7-19(22)25(31-26)29-18-11-12-21-17(13-18)14-27-32-21/h3-10,16-18,21,27,32H,11-15H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyYTDMUJHDQZQZPC-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.26
Rot. Bonds7

About 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 91754927) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID91754927
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1ccccc1-c1nc(NC2CCC3NNCC3C2)c2ccccc2n1
InChIInChI=1S/C26H32N6O2/c1-16(2)28-24(33)15-34-23-10-6-4-8-20(23)26-30-22-9-5-3-7-19(22)25(31-26)29-18-11-12-21-17(13-18)14-27-32-21/h3-10,16-18,21,27,32H,11-15H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyYTDMUJHDQZQZPC-UHFFFAOYSA-N
XLogP3.26
TPSA100.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 91754927) is 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide is CC(C)NC(=O)COc1ccccc1-c1nc(NC2CCC3NNCC3C2)c2ccccc2n1.
What is the InChIKey of 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is YTDMUJHDQZQZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-16(2)28-24(33)15-34-23-10-6-4-8-20(23)26-30-22-9-5-3-7-19(22)25(31-26)29-18-11-12-21-17(13-18)14-27-32-21/h3-10,16-18,21,27,32H,11-15H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 460.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 91754927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).