N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide

C33H37N7O4 — CID 25012569

IUPACN-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCCN4CCOCC4)c(OC)cc3n2)c1
InChIInChI=1S/C33H37N7O4/c1-3-6-31(41)35-24-8-4-7-22(17-24)32-37-28-20-29(42-2)30(44-14-5-11-40-12-15-43-16-13-40)19-26(28)33(38-32)36-25-9-10-27-23(18-25)21-34-39-27/h4,7-10,17-21H,3,5-6,11-16H2,1-2H3,(H,34,39)(H,35,41)(H,36,37,38)
InChIKeyKMBVJJHZAZTAPG-UHFFFAOYSA-N
MW595.70 g/mol
LogP5.76
Rot. Bonds12

About N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide

N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide (PubChem CID 25012569) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide
PubChem CID25012569
Molecular FormulaC33H37N7O4
Molecular Weight595.70 g/mol
Exact Mass595.29
IUPAC NameN-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCCN4CCOCC4)c(OC)cc3n2)c1
InChIInChI=1S/C33H37N7O4/c1-3-6-31(41)35-24-8-4-7-22(17-24)32-37-28-20-29(42-2)30(44-14-5-11-40-12-15-43-16-13-40)19-26(28)33(38-32)36-25-9-10-27-23(18-25)21-34-39-27/h4,7-10,17-21H,3,5-6,11-16H2,1-2H3,(H,34,39)(H,35,41)(H,36,37,38)
InChIKeyKMBVJJHZAZTAPG-UHFFFAOYSA-N
XLogP5.76
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide?
The IUPAC name of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide (CID 25012569) is N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide.
What is the SMILES notation for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide?
The canonical SMILES for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide is CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCCN4CCOCC4)c(OC)cc3n2)c1.
What is the InChIKey of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide?
The InChIKey is KMBVJJHZAZTAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O4/c1-3-6-31(41)35-24-8-4-7-22(17-24)32-37-28-20-29(42-2)30(44-14-5-11-40-12-15-43-16-13-40)19-26(28)33(38-32)36-25-9-10-27-23(18-25)21-34-39-27/h4,7-10,17-21H,3,5-6,11-16H2,1-2H3,(H,34,39)(H,35,41)(H,36,37,38).
What are the key properties of N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide?
N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide has a molecular weight of 595.70 g/mol, XLogP of 5.76, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1H-indazol-5-ylamino)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-2-yl]phenyl]butanamide is sourced from PubChem (CID 25012569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).