[6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone

C26H26IN5O — CID 162343380

IUPAC[6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(I)cc45)ccc3c2)CC1
InChIInChI=1S/C26H26IN5O/c1-31-10-12-32(13-11-31)26(33)21-5-4-19-14-18(2-3-20(19)15-21)8-9-28-25-23-16-22(27)6-7-24(23)29-17-30-25/h2-7,14-17H,8-13H2,1H3,(H,28,29,30)
InChIKeyWOAWCMRNIRJMIL-UHFFFAOYSA-N
MW551.43 g/mol
LogP4.43
Rot. Bonds5

About [6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone

[6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 162343380) has the molecular formula C26H26IN5O and a molecular weight of 551.43 g/mol. Its IUPAC name is [6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID162343380
Molecular FormulaC26H26IN5O
Molecular Weight551.43 g/mol
Exact Mass551.12
IUPAC Name[6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(I)cc45)ccc3c2)CC1
InChIInChI=1S/C26H26IN5O/c1-31-10-12-32(13-11-31)26(33)21-5-4-19-14-18(2-3-20(19)15-21)8-9-28-25-23-16-22(27)6-7-24(23)29-17-30-25/h2-7,14-17H,8-13H2,1H3,(H,28,29,30)
InChIKeyWOAWCMRNIRJMIL-UHFFFAOYSA-N
XLogP4.43
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylpiperazin-1-yl)-[6-[2-(quinazolin-4-ylamino)ethyl]naphthalen-2-yl]methanone
CID 175723152
4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride
CID 142770728
[6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 164711582
4-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethylamino]quinazoline-6-carbonitrile
CID 71679494
4-[2-[6-(morpholine-4-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile
CID 71679652
[6-[2-(methylamino)ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 146407864
4-bromo-6-isocyanoquinoline;6-iodo-1H-quinolin-4-one;bis([6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone)
CID 164990739
4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]-1,7-naphthyridine-6-carbonitrile
CID 151453562
[6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 164711599
4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
CID 147881461
2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]acetonitrile
CID 146403454
4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile
CID 164617851

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 162343380) is [6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(I)cc45)ccc3c2)CC1.
What is the InChIKey of [6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is WOAWCMRNIRJMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26IN5O/c1-31-10-12-32(13-11-31)26(33)21-5-4-19-14-18(2-3-20(19)15-21)8-9-28-25-23-16-22(27)6-7-24(23)29-17-30-25/h2-7,14-17H,8-13H2,1H3,(H,28,29,30).
What are the key properties of [6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
[6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 551.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 162343380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).