N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride

C22H27Cl2FN6O2 — CID 67301088

IUPACN-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3)nnnc2cc1OCCCN1CCN(C)CC1.Cl
InChIInChI=1S/C22H26ClFN6O2.ClH/c1-29-7-9-30(10-8-29)6-3-11-32-21-14-19-16(13-20(21)31-2)22(27-28-26-19)25-15-4-5-18(24)17(23)12-15;/h4-5,12-14H,3,6-11H2,1-2H3,(H,25,26,27);1H
InChIKeyPYGCBUWWPJTVES-UHFFFAOYSA-N
MW497.40 g/mol
LogP4.01
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride

N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride (PubChem CID 67301088) has the molecular formula C22H27Cl2FN6O2 and a molecular weight of 497.40 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride
PubChem CID67301088
Molecular FormulaC22H27Cl2FN6O2
Molecular Weight497.40 g/mol
Exact Mass496.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride
SMILESCOc1cc2c(Nc3ccc(F)c(Cl)c3)nnnc2cc1OCCCN1CCN(C)CC1.Cl
InChIInChI=1S/C22H26ClFN6O2.ClH/c1-29-7-9-30(10-8-29)6-3-11-32-21-14-19-16(13-20(21)31-2)22(27-28-26-19)25-15-4-5-18(24)17(23)12-15;/h4-5,12-14H,3,6-11H2,1-2H3,(H,25,26,27);1H
InChIKeyPYGCBUWWPJTVES-UHFFFAOYSA-N
XLogP4.01
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 167060447
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(6-morpholin-4-ylhexoxy)quinazolin-4-amine
CID 141320482
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;2-hydroxyacetic acid
CID 175377162
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropylperoxy)quinazolin-4-amine
CID 174485764
butanoic acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine
CID 71584867
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
6-methoxy-7-(3-piperidin-1-ylpropoxy)-N-[3-(trifluoromethoxy)phenyl]-1,2,3-benzotriazin-4-amine;hydrochloride
CID 67300974
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propoxy]quinazolin-4-amine
CID 71616518
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;quinazoline
CID 159535802

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride (CID 67301088) is N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride is COc1cc2c(Nc3ccc(F)c(Cl)c3)nnnc2cc1OCCCN1CCN(C)CC1.Cl.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride?
The InChIKey is PYGCBUWWPJTVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN6O2.ClH/c1-29-7-9-30(10-8-29)6-3-11-32-21-14-19-16(13-20(21)31-2)22(27-28-26-19)25-15-4-5-18(24)17(23)12-15;/h4-5,12-14H,3,6-11H2,1-2H3,(H,25,26,27);1H.
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride?
N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride has a molecular weight of 497.40 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]-1,2,3-benzotriazin-4-amine;hydrochloride is sourced from PubChem (CID 67301088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).