N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide

C27H27N7O2 — CID 59362002

IUPACN-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
SMILESCN(C)CCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIInChI=1S/C27H27N7O2/c1-34(2)13-12-28-25(35)17-36-21-7-5-6-18(15-21)26-31-24-9-4-3-8-22(24)27(32-26)30-20-10-11-23-19(14-20)16-29-33-23/h3-11,14-16H,12-13,17H2,1-2H3,(H,28,35)(H,29,33)(H,30,31,32)
InChIKeyXWHAKAOQTQEZPI-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.97
Rot. Bonds9

About N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide

N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide (PubChem CID 59362002) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
PubChem CID59362002
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide
SMILESCN(C)CCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIInChI=1S/C27H27N7O2/c1-34(2)13-12-28-25(35)17-36-21-7-5-6-18(15-21)26-31-24-9-4-3-8-22(24)27(32-26)30-20-10-11-23-19(14-20)16-29-33-23/h3-11,14-16H,12-13,17H2,1-2H3,(H,28,35)(H,29,33)(H,30,31,32)
InChIKeyXWHAKAOQTQEZPI-UHFFFAOYSA-N
XLogP3.97
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide (CID 59362002) is N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide is CN(C)CCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide?
The InChIKey is XWHAKAOQTQEZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-34(2)13-12-28-25(35)17-36-21-7-5-6-18(15-21)26-31-24-9-4-3-8-22(24)27(32-26)30-20-10-11-23-19(14-20)16-29-33-23/h3-11,14-16H,12-13,17H2,1-2H3,(H,28,35)(H,29,33)(H,30,31,32).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide?
N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide has a molecular weight of 481.56 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 59362002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).