N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide

C28H28N6O3 — CID 25012250

IUPACN-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCOC)ccc3n2)c1
InChIInChI=1S/C28H28N6O3/c1-3-5-26(35)30-20-7-4-6-18(14-20)27-32-25-11-9-22(37-13-12-36-2)16-23(25)28(33-27)31-21-8-10-24-19(15-21)17-29-34-24/h4,6-11,14-17H,3,5,12-13H2,1-2H3,(H,29,34)(H,30,35)(H,31,32,33)
InChIKeyTYDXNFSXGZAXGM-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.68
Rot. Bonds10

About N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide

N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide (PubChem CID 25012250) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide
PubChem CID25012250
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC NameN-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCOC)ccc3n2)c1
InChIInChI=1S/C28H28N6O3/c1-3-5-26(35)30-20-7-4-6-18(14-20)27-32-25-11-9-22(37-13-12-36-2)16-23(25)28(33-27)31-21-8-10-24-19(15-21)17-29-34-24/h4,6-11,14-17H,3,5,12-13H2,1-2H3,(H,29,34)(H,30,35)(H,31,32,33)
InChIKeyTYDXNFSXGZAXGM-UHFFFAOYSA-N
XLogP5.68
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide?
The IUPAC name of N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide (CID 25012250) is N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide.
What is the SMILES notation for N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide?
The canonical SMILES for N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCOC)ccc3n2)c1.
What is the InChIKey of N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide?
The InChIKey is TYDXNFSXGZAXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-3-5-26(35)30-20-7-4-6-18(14-20)27-32-25-11-9-22(37-13-12-36-2)16-23(25)28(33-27)31-21-8-10-24-19(15-21)17-29-34-24/h4,6-11,14-17H,3,5,12-13H2,1-2H3,(H,29,34)(H,30,35)(H,31,32,33).
What are the key properties of N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide?
N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide has a molecular weight of 496.57 g/mol, XLogP of 5.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1H-indazol-5-ylamino)-6-(2-methoxyethoxy)quinazolin-2-yl]phenyl]butanamide is sourced from PubChem (CID 25012250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).