4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride

C27H28Cl2N6O — CID 142770728

IUPAC4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride
SMILESCN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1.Cl.Cl
InChIInChI=1S/C27H26N6O.2ClH/c1-32-10-12-33(13-11-32)27(34)23-6-5-21-14-19(2-4-22(21)16-23)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26;;/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31);2*1H
InChIKeyUWZQQCLPIZQUGV-UHFFFAOYSA-N
MW523.47 g/mol
LogP4.54
Rot. Bonds5

About 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride

4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride (PubChem CID 142770728) has the molecular formula C27H28Cl2N6O and a molecular weight of 523.47 g/mol. Its IUPAC name is 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride
PubChem CID142770728
Molecular FormulaC27H28Cl2N6O
Molecular Weight523.47 g/mol
Exact Mass522.17
IUPAC Name4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride
SMILESCN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1.Cl.Cl
InChIInChI=1S/C27H26N6O.2ClH/c1-32-10-12-33(13-11-32)27(34)23-6-5-21-14-19(2-4-22(21)16-23)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26;;/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31);2*1H
InChIKeyUWZQQCLPIZQUGV-UHFFFAOYSA-N
XLogP4.54
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 162343380
(4-methylpiperazin-1-yl)-[6-[2-(quinazolin-4-ylamino)ethyl]naphthalen-2-yl]methanone
CID 175723152
4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
CID 147881461
4-[[4-chloro-3-(4-methylpiperazine-1-carbonyl)phenyl]methylamino]quinazoline-6-carbonitrile
CID 164617851
4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]-1,7-naphthyridine-6-carbonitrile
CID 151453562
N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
CID 162464897
[6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 164711582
[6-[2-(methylamino)ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 146407864
N-[3-[2-[(6-cyanoquinazolin-4-yl)amino]ethyl]phenyl]acetamide
CID 56942640
2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]acetonitrile
CID 146403454

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride?
The IUPAC name of 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride (CID 142770728) is 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride.
What is the SMILES notation for 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride?
The canonical SMILES for 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride is CN1CCN(C(=O)c2ccc3cc(CCNc4ncnc5ccc(C#N)cc45)ccc3c2)CC1.Cl.Cl.
What is the InChIKey of 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride?
The InChIKey is UWZQQCLPIZQUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O.2ClH/c1-32-10-12-33(13-11-32)27(34)23-6-5-21-14-19(2-4-22(21)16-23)8-9-29-26-24-15-20(17-28)3-7-25(24)30-18-31-26;;/h2-7,14-16,18H,8-13H2,1H3,(H,29,30,31);2*1H.
What are the key properties of 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride?
4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride has a molecular weight of 523.47 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride is sourced from PubChem (CID 142770728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).